5-Morpholinomethyl-3-[5-nitrofurfurylideneamino]-2-oxazolidinone

HCID 3434

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Basic information

CAS: 139-91-3
Standard SMILES: O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIKey: YVQVOQKFMFRVGR-UHFFFAOYSA-N
Molecular formula: C13H16N4O6
Average molar mass: 324.29 g/mol
Monoisotopic mass: 324.10698424

Names & identifiers

Preferred name: 5-Morpholinomethyl-3-[5-nitrofurfurylideneamino]-2-oxazolidinone
IUPAC: 5-(morpholin-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
English name: Furaltadone
Molecular formula: C13H16N4O6
Molecular weight: 324.29

Names & synonyms

Prestwick0_000764Prestwick1_000764SCHEMBL49267SPBio_002747orb1689150CHEMBL1622119YVQVOQKFMFRVGR-UHFFFAOYSA-NWZB83289SB61018DB-042493Furaltadone 1000 microg/mL in AcetonitrileNS00000147

Show more names

f-150nf260ibifurunifurvalsynaltafurDarifurotifurilsepsinolultrafur

5-morpholinomethyl-3-[5-nitrofurfurylideneamino]-2-oxazolidinone5-[(morpholin-4-yl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

Database identifiers

CAS: 139-91-3
PubChem CID: 3434
DTXSID: DTXSID4048016
ChEMBL: CHEMBL1622119

Properties

Computed structural propertiesFilling in

XLogP: 0.8
Topological polar surface area: 113 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 476

Physicochemical properties

Melting point: 206 °C · 206°C (dec.)
Boiling point: 462.63 °C · 462.63°C (rough estimate)
Density: 1.3046 · 1.3046 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 5 · pKa 5.0 (Uncertain)
color: Yellow
BRN: 8130725 · 8130725
Stability: Light sensitive
Major Application: clinical testing
InChI: 1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
InChIKey: YVQVOQKFMFRVGR-VGOFMYFVSA-N
SMILES: [O-][N+](=O)c1ccc(\C=N\N2CC(CN3CCOCC3)OC2=O)o1
FDA UNII: 5 X4V82ZN30 · 5X4V82ZN30
Proposition 65 List: 5 · 5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)-amino]-2-oxazolidinone
EPA Substance Registry System: Furaltadone (139-91-3)
UNSPSC Code: 41116107 · 41116107
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 3 · 3-26
RIDADR: 3249 · 3249
WGK Germany: 3 · 3
RTECS: 3620000 · RQ3620000
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Toxicity: 50 · mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONKIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITIONBEHAVIORAL: ANTIPSYCHOTIC,Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964.

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: RQ3620000
ridadr: 3249
Toxicity: mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONKIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITIONBEHAVIORAL: ANTIPSYCHOTIC,Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964.
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 3-26
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications · 3 items

DescriptionThis nitrofuran derivative can be added to animal feed. It induced contact dermatitis in a farm employee.

UsesA metabolite of Nitrofuran in milk. Antibacterial

UsesFuraltadone is a metabolite of Nitrofuran in milk and an intermediate in the synthesis of AMOZ (A634600), a metabolite of Furaltadone Hydrochloride.

Upstream & downstream products

Upstream raw materials

Suppliers96 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

Additional notes · 1 item

DefinitionChEBI: An oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically as the hydrochloride salt) for treatment of ear disorders.

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Substructure search Find similar structures

Basic information

CAS: 139-91-3
Standard SMILES: O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChIKey: YVQVOQKFMFRVGR-UHFFFAOYSA-N
Molecular formula: C13H16N4O6
Average molar mass: 324.29 g/mol
Monoisotopic mass: 324.10698424

Names & identifiers

Preferred name: 5-Morpholinomethyl-3-[5-nitrofurfurylideneamino]-2-oxazolidinone
IUPAC: 5-(morpholin-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
English name: Furaltadone
Molecular formula: C13H16N4O6
Molecular weight: 324.29

Names & synonyms

Prestwick0_000764Prestwick1_000764SCHEMBL49267SPBio_002747orb1689150CHEMBL1622119YVQVOQKFMFRVGR-UHFFFAOYSA-NWZB83289SB61018DB-042493Furaltadone 1000 microg/mL in AcetonitrileNS00000147

Show more names

f-150nf260ibifurunifurvalsynaltafurDarifurotifurilsepsinolultrafur

5-morpholinomethyl-3-[5-nitrofurfurylideneamino]-2-oxazolidinone5-[(morpholin-4-yl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

Database identifiers

CAS: 139-91-3
PubChem CID: 3434
DTXSID: DTXSID4048016
ChEMBL: CHEMBL1622119

Properties

Computed structural propertiesFilling in

XLogP: 0.8
Topological polar surface area: 113 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 476

Physicochemical properties

Melting point: 206 °C · 206°C (dec.)
Boiling point: 462.63 °C · 462.63°C (rough estimate)
Density: 1.3046 · 1.3046 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 5 · pKa 5.0 (Uncertain)
color: Yellow
BRN: 8130725 · 8130725
Stability: Light sensitive
Major Application: clinical testing
InChI: 1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
InChIKey: YVQVOQKFMFRVGR-VGOFMYFVSA-N
SMILES: [O-][N+](=O)c1ccc(\C=N\N2CC(CN3CCOCC3)OC2=O)o1
FDA UNII: 5 X4V82ZN30 · 5X4V82ZN30
Proposition 65 List: 5 · 5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)-amino]-2-oxazolidinone
EPA Substance Registry System: Furaltadone (139-91-3)
UNSPSC Code: 41116107 · 41116107
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 3 · 3-26
RIDADR: 3249 · 3249
WGK Germany: 3 · 3
RTECS: 3620000 · RQ3620000
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Toxicity: 50 · mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONKIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITIONBEHAVIORAL: ANTIPSYCHOTIC,Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964.

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: RQ3620000
ridadr: 3249
Toxicity: mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONKIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITIONBEHAVIORAL: ANTIPSYCHOTIC,Journal of Pharmacy and Pharmacology. Vol. 16, Pg. 663, 1964.
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 3-26
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications · 3 items

DescriptionThis nitrofuran derivative can be added to animal feed. It induced contact dermatitis in a farm employee.

UsesA metabolite of Nitrofuran in milk. Antibacterial

UsesFuraltadone is a metabolite of Nitrofuran in milk and an intermediate in the synthesis of AMOZ (A634600), a metabolite of Furaltadone Hydrochloride.

Upstream & downstream products

Upstream raw materials

Diethyl carbonate Hydrochloric acid [[p-(2-methoxyethyl)phenoxy]methyl]oxirane Hydrazine hydrate Sodium 5-Nitrofurfural 3-Amino-5-morpholinomethyl-2-oxazolidinone

Suppliers96 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

Additional notes · 1 item

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