1-amino-2-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 277783
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(C(C1)c1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC1c1ccccc1
• InChI: InChI=1S/C10H11NO2/c11-10(9(12)13)6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)
• InChIKey: MRUPFDZGTJQLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-2-phenylcyclopropane-1-carboxylic acid
• Synonyms: 1-amino-2-phenylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD03453238
• PubChem SID: 164333693
• PubChem CID: 12336810

CALCULATED PROPERTIES

• Acid pKa: 2.3010128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2171443
• LogD (pH = 7.4): -1.2219448
• Log P: -1.2171278
• Molar Refractivity: 47.821 cm^3
• Polarizability: 19.00088 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.814

Product Information

• Purity: 95%