1-(aminomethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 55213
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C1CC1(CN)C(=O)O.Cl
• Canonical SMILES: NCC1(CC1)C(=O)O.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c6-3-5(1-2-5)4(7)8;/h1-3,6H2,(H,7,8);1H
• InChIKey: SRTXENKRXZLJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: 1-(Aminomethyl)cyclopropanecarboxylic acid hydrochloride

Database IDs

• CAS Number: 139126-45-7
• MDL Number: MFCD13469300
• PubChem SID: 162059976
• PubChem CID: 53433553

CALCULATED PROPERTIES

• Acid pKa: 3.9026465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5467014
• LogD (pH = 7.4): -2.5382931
• Log P: -2.5381868
• Molar Refractivity: 27.9761 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false