rel-(1r,4r)-4-aminocyclohexan-1-ol hydrochloride

• ChemBase ID: 810455
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: Cl.[C@@H]1(CC[C@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)O.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4,7H2;1H/t5-,6+
• InChIKey: RKTQEVMZBCBOSB-KNCHESJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-aminocyclohexan-1-ol hydrochloride
• IUPAC Traditional name: rel-(1r,4r)-4-aminocyclohexan-1-ol hydrochloride
• Synonyms: CIS-4-AMINOCYCLOHEXANOL HYDROCHLORIDE

Database IDs

• CAS Number: 40525-78-8

CALCULATED PROPERTIES

• Acid pKa: 15.25663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2356453
• LogD (pH = 7.4): -2.7809699
• Log P: -0.21290687
• Molar Refractivity: 32.6025 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%