1-(phenylamino)cyclopentane-1-carboxylic acid

• ChemBase ID: 293498
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: O=C(C1(Nc2ccccc2)CCCC1)O
• Canonical SMILES: OC(=O)C1(CCCC1)Nc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-11(15)12(8-4-5-9-12)13-10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,14,15)
• InChIKey: IPZZQQGHTNKHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylamino)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(phenylamino)cyclopentane-1-carboxylic acid
• Synonyms: 1-PHENYLAMINO-CYCLOPENTANECARBOXYLIC ACID; 1-(Phenylamino)cyclopentanecarboxylic acid; 1-anilinocyclopentanecarboxylic acid

Database IDs

• CAS Number: 6636-94-8
• MDL Number: MFCD05864563
• PubChem SID: 180679029
• PubChem CID: 243097

CALCULATED PROPERTIES

• Acid pKa: 2.8708353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2336457
• LogD (pH = 7.4): -0.31505087
• Log P: 1.6989447
• Molar Refractivity: 58.7894 cm^3
• Polarizability: 22.299374 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%