2-(cyclohexylamino)acetic acid hydrochloride

• ChemBase ID: 269525
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CNC1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)CNC1CCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)6-9-7-4-2-1-3-5-7;/h7,9H,1-6H2,(H,10,11);1H
• InChIKey: QVQWXSBOYDWWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)acetic acid hydrochloride
• IUPAC Traditional name: cyclohexylglycine hydrochloride
• Synonyms: 2-(cyclohexylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD16990652
• PubChem SID: 164325435
• PubChem CID: 12220742

CALCULATED PROPERTIES

• Acid pKa: 2.2740445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3872173
• LogD (pH = 7.4): -1.3871837
• Log P: -1.3870794
• Molar Refractivity: 41.7922 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.093

Product Information

• Purity: 95%