7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

HCID 85897

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Basic information

CAS: 15690-38-7
Standard SMILES: NC1C(=O)N2C(C(=O)O)=C(CO)CSC12
InChIKey: BQIMPGFMMOZASS-UHFFFAOYSA-N
Molecular formula: C8H10N2O4S
Average molar mass: 230.24 g/mol
Monoisotopic mass: 230.03612798

Names & identifiers

Preferred name: 7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC: 7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
English name: Hydroxymethyl-7-Aminocephalosporanic acid
Molecular formula: C8H10N2O4S
Molecular weight: 230.24

Names & synonyms

7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCefuroxime Impurity 8Hydroxymethyl-7-ACA7-Amino-3-(hydroxymethyl)-cephem-4-carboxylic acidSCHEMBL13625297DTXSID60935561AS-19231DB-064146D-7-ACADACAHACA(6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Show more names

7-HACACephalosporin impurity 17-Aminodeacetylcephalosporanic acidDeacetyl-7-aMinocephalosporanic Acid7-ADACA

Database identifiers

CAS: 15690-38-7
PubChem CID: 85897
DTXSID: DTXSID60935561
Nikkaji: J26.420B

Properties

Computed structural properties

XLogP: -4.6
Topological polar surface area: 129 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 368

Physicochemical properties

Melting point: 105 · 105-107°C
Boiling point: 617.9 · 617.9±55.0 °C(Predicted)
Density: 1.74 · 1.74
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 2.68 · 2.68±0.50(Predicted)
form: Solid
color: White to Beige
InChI: InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1
InChIKey: BQIMPGFMMOZASS-CLZZGJSISA-N
SMILES: N12[C@@]([H])([C@H](N)C1=O)SCC(CO)=C2C(O)=O
NCI Dictionary of Cancer Terms: DACA
FDA UNII: 57 NLN1Y39I · 57NLN1Y39I
Symbol(GHS): 8 · GHS08
Signal word: Danger
Hazard statements

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

Signal word: Danger
Symbol(GHS): GHS08
Hazard statements: H317-H334
REACH Registrations: Active
Precautionary statements: P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Applications

UsesIntermediate in the semi-synthetic cephalosporins synthesis. Found in Acremonium chrysogenum.

Upstream & downstream products

Upstream raw materials

Downstream products

Nitrocefin 7-AMCA Precursor of cefcapene diisopropylanmine salt (6R-trans)-3-(hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Suppliers100 total

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]

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

上海达立康医药科技有限公司

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