7-ACA

C₁₀H₁₂N₂O₅SCAS 957-68-6272.28 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Ester Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₀H₁₂N₂O₅S
Molar mass: 272.28 g/mol
Exact mass: 272.0467 Da
logP: -0.87Crippen estimate
Polar surface area: 109.9 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction97.3% of notifiers
H319 Causes serious eye irritation15.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.3% of notifiers
H335 May cause respiratory irritation13.7% of notifiers

Aggregated from 73 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

957-68-6

SMILES

CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1

InChIKey

HSHGZXNAXBPPDL-HZGVNTEJSA-N

InChI

InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, acetate (ester)
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R-trans)-
(6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Aminocephalosporanic acid
3-Acetoxymethyl-7β-aminoceph-3-em-4-carboxylic acid
7β-Amino-3-acetoxymethylcephemcarboxylic acid
7-ACS
7-Amino-3-acetoxymethyl-3-cephem-4-carboxylic acid
7β-Aminocephalosporanic acid
3-Acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid
7-Amino-3-acetoxymethyl-δ3-cephem-4-carboxylic acid
(7R)-7-Aminocephalosporanic acid
3-(Acetoxymethyl)-7-aminocephem-4-carboxylic acid

Work with 7-ACA

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-773 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-765 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-363 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-363 % similar (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-756 % similar (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid120709-09-355 % similar Cephalothin153-61-754 % similar Cefathiamidine33075-00-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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