2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
Basic information
- CAS
3775-55-1- Standard SMILES
Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1- InChIKey
VTWQUFUBSCXPOW-UHFFFAOYSA-N- Molecular formula
- C6H4N4O4
- Average molar mass
- 196.12 g/mol
- Monoisotopic mass
- 196.02325462
Names & identifiers
- Preferred name
- 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
- IUPAC
- 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
- English name
- 2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE
- Molecular formula
- C6H4N4O4
- Molecular weight
- 196.12
Names & synonyms
3775-55-15-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazoleDTXSID2020058DTXCID10581,3,4-Oxadiazole, 2-amino-5-(5-nitro-2-furyl)-RefChem:464459855-148-65-(5-Nitro-2-furanyl)-1,3,4-oxadiazol-2-amine2-(5-amino-1,3,4-oxadiazolyl)-5-nitrofuraneCQ2KM98D6A1,3,4-Oxadiazol-2-amine, 5-(5-nitro-2-furanyl)-
Show more names
2-(5-Amino-1,3,4-oxadiazole-2-yl)-5-nitrofuran
CHEMBL423539DAA77555Tox21_300647AKOS000154298NCGC00248375-01NCGC00257554-01CAS-3775-55-1DB-167971
Database identifiers
- CAS
3775-55-1- PubChem CID
- 77406
- DTXSID
DTXSID2020058- ChEMBL
CHEMBL423539- UNII
- CQ2KM98D6A
- EC Number
- 855-148-6
- Nikkaji
- J65.680A
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 232
Experimental & physicochemical properties
Collision Cross Section135.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2020058]
Physicochemical properties
- Melting point
- 258 · 258-260 °C (decomp)
- Boiling point
- 364.45 °C · 364.45°C (rough estimate)
- Density
- 1.5001 · 1.5001 (rough estimate)
- refractive index
- 1.659 · 1.6590 (estimate)
- pka
- -2.09 · -2.09±0.13(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H332-H312-H315
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H332-H312-H315
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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