2-(1-cyanocyclohexyl)acetic acid

• ChemBase ID: 796655
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(C(=O)O)C1(CCCCC1)C#N
• Canonical SMILES: N#CC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
• InChIKey: YGFXLCAKCKPSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyanocyclohexyl)acetic acid
• IUPAC Traditional name: (1-cyanocyclohexyl)acetic acid
• Synonyms: 2-(1-Cyanocyclohexyl)acetic acid

Database IDs

• CAS Number: 133481-09-1

CALCULATED PROPERTIES

• Acid pKa: 3.0050986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82948065
• LogD (pH = 7.4): -1.8455371
• Log P: 1.6284466
• Molar Refractivity: 43.5926 cm^3
• Polarizability: 16.96593 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%