1-amino-2-ethenylcyclopropane-1-carboxylic acid

• ChemBase ID: 77799
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: O=C(C1(CC1C=C)N)O
• Canonical SMILES: NC1(CC1C=C)C(=O)O
• InChI: InChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)
• InChIKey: GALLMPFNVWUCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-ethenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-2-ethenylcyclopropane-1-carboxylic acid
• Synonyms: 1-Amino-2-vinylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 80003-54-9
• PubChem SID: 162042664
• PubChem CID: 21889813

CALCULATED PROPERTIES

• Acid pKa: 2.3673701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2103536
• LogD (pH = 7.4): -2.2146847
• Log P: -2.2102993
• Molar Refractivity: 32.3711 cm^3
• Polarizability: 12.87252 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant