cyclohexyl 4-aminobutanoate hydrochloride

• ChemBase ID: 13806
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(CCCN)OC1CCCCC1.Cl
• Canonical SMILES: NCCCC(=O)OC1CCCCC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c11-8-4-7-10(12)13-9-5-2-1-3-6-9;/h9H,1-8,11H2;1H
• InChIKey: CVIRJHXALKPNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 4-aminobutanoate hydrochloride
• IUPAC Traditional name: cyclohexyl 4-aminobutanoate hydrochloride
• Synonyms: 4-Aminobutyric acid cyclohexyl ester hydrochloride

Database IDs

• MDL Number: MFCD00758083
• PubChem SID: 160977113
• PubChem CID: 45074851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7002925
• LogD (pH = 7.4): -1.2709355
• Log P: 1.323363
• Molar Refractivity: 51.2411 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false