(2S)-2-amino-3-cyclohexylpropanoic acid hydrochloride

• ChemBase ID: 796435
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: Cl.C(=O)([C@H](CC1CCCCC1)N)O
• Canonical SMILES: N[C@H](C(=O)O)CC1CCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h7-8H,1-6,10H2,(H,11,12);1H/t8-;/m0./s1
• InChIKey: QNGGSVANUAULGK-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexylpropanoic acid hydrochloride
• IUPAC Traditional name: β-cyclohexyl-alanine hydrochloride
• Synonyms: (S)-2-AMino-3-cyclohexylpropanoic acid hydrochloride

Database IDs

• CAS Number: 25528-71-6

CALCULATED PROPERTIES

• Acid pKa: 2.726797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71665645
• LogD (pH = 7.4): -0.7191328
• Log P: -0.71632624
• Molar Refractivity: 46.1717 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%