1-(2-aminophenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 28652
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(c2c(N)cccc2)(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccccc1N
• InChI: InChI=1S/C12H15NO2/c13-10-6-2-1-5-9(10)12(11(14)15)7-3-4-8-12/h1-2,5-6H,3-4,7-8,13H2,(H,14,15)
• InChIKey: OWHVGUAMYMHUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-aminophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(2-Aminophenyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD09972080
• PubChem SID: 160991959
• PubChem CID: 28307762

CALCULATED PROPERTIES

• Acid pKa: 4.8207145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3371979
• LogD (pH = 7.4): -0.40965554
• Log P: 1.9636103
• Molar Refractivity: 58.5413 cm^3
• Polarizability: 22.296144 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