(2S)-2-amino-3-cyclohexylpropan-1-ol

• ChemBase ID: 3979
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N[C@H](CO)CC1CCCCC1
• Canonical SMILES: OC[C@H](CC1CCCCC1)N
• InChI: InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1
• InChIKey: QWDRYURVUDZKSG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexylpropan-1-ol
• IUPAC Traditional name: (2S)-2-amino-3-cyclohexylpropan-1-ol
• Synonyms: 1-Hydroxy-2-Amino-3-Cyclohexylpropane; (2S)-2-amino-3-cyclohexyl-1-propanol

Database IDs

• CAS Number: 131288-67-0
• MDL Number: MFCD00191731
• PubChem SID: 46506482; 160967414
• PubChem CID: 444569

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7864177
• LogD (pH = 7.4): -1.1060447
• Log P: 1.2251045
• Molar Refractivity: 46.3043 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -1.73
• Solubility (Water): 2.96e+00 g/l

DETAILS

DrugBank - DB04387

Drug information: experimental