cyclohexyl (2S)-2-aminobutanoate hydrochloride

• ChemBase ID: 242428
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OC1CCCCC1)[C@@H](N)CC.Cl
• Canonical SMILES: CC[C@@H](C(=O)OC1CCCCC1)N.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-2-9(11)10(12)13-8-6-4-3-5-7-8;/h8-9H,2-7,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: WTRBTIFVYJIGPF-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl (2S)-2-aminobutanoate hydrochloride
• IUPAC Traditional name: cyclohexyl (2S)-2-aminobutanoate hydrochloride
• Synonyms: cyclohexyl (2S)-2-aminobutanoate hydrochloride

Database IDs

• MDL Number: MFCD22566047
• PubChem SID: 164298338
• PubChem CID: 71757022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009004793
• LogD (pH = 7.4): 1.5854151
• Log P: 1.8889756
• Molar Refractivity: 50.8046 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%