6-APA
Properties
- Molecular formula
- C8H12N2O3S
- Molar mass
- 216.25 g/mol
- Exact mass
- 216.0569 Da
- Melting point
- 208–209 °C (decomposes)
- pKa
- 2.3
- logP
- -0.54Crippen estimate
- Polar surface area
- 83.6 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 1
- Stereocentres
- R, R, Sin SMILES atom order
Hazards
Danger
- H317 May cause an allergic skin reaction15.9% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled17.5% of notifiers
Aggregated from 63 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501
Identifiers
CAS number
551-16-6SMILES
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OInChIKey
NGHVIOIJCVXTGV-ALEPSDHESA-NInChI
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
- (2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- 6-Aminopenicillanic acid
- 6-APS
- 6β-Aminopenicillanic acid
- NSC 50071
- (+)-6-Aminopenicillanic acid
Work with 6-APA
Similar compounds
Mecillinam32887-01-752 % similar
Ampicillin69-53-452 % similar
Amoxicillin26787-78-051 % similar
Ampicillin trihydrate7177-48-249 % similar
Amoxicillin trihydrate61336-70-748 % similar
Carbenicillin4697-36-348 % similar
Penicillin G61-33-648 % similar
(2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-647 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.