2-aminocyclopropane-1-carboxylic acid

• ChemBase ID: 90922
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: OC(=O)C1CC1N
• Canonical SMILES: NC1CC1C(=O)O
• InChI: InChI=1S/C4H7NO2/c5-3-1-2(3)4(6)7/h2-3H,1,5H2,(H,6,7)
• InChIKey: LHKAUBTWBDZARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-aminocyclopropane-1-carboxylic acid
• Synonyms: 1-Amino-2-carboxycyclopropane; 2-Aminocyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 124330-65-0
• PubChem SID: 162077626
• PubChem CID: 12695612

CALCULATED PROPERTIES

• Acid pKa: 3.7734048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0504599
• LogD (pH = 7.4): -3.0445528
• Log P: -3.0442533
• Molar Refractivity: 23.2159 cm^3
• Polarizability: 9.473591 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant