4-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 52744
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(CCC(CC1)C(=O)O)N
• Canonical SMILES: NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: DRNGLYHKYPNTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-aminocyclohexane-1-carboxylic acid
• Synonyms: cis-4-Aminocyclohexanecarboxylic acid; 4-Amino-1-carboxycyclohexane; 4-Aminocyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 1776-53-0; 3685-23-2
• MDL Number: MFCD00191730; MFCD00191601
• PubChem SID: 162057507
• PubChem CID: 171560

CALCULATED PROPERTIES

• Acid pKa: 4.485382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8989682
• LogD (pH = 7.4): -1.8667433
• Log P: -1.8671877
• Molar Refractivity: 37.1729 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -2.42

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic
• TSCA Listed: false

Product Information

• Purity: 95%