(1s,4s)-4-aminocyclohexan-1-ol hydrochloride

• ChemBase ID: 74466
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: O[C@@H]1CC[C@@H](CC1)N.Cl
• 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: (1s,4s)-4-aminocyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1s,4s)-4-aminocyclohexan-1-ol hydrochloride
• Synonyms: cis-4-Hydroxycyclohexylamine Hydrochloride; cis-4-Aminocyclohexanol Hydrochloride; trans-1-Amino-4-hydroxycyclohexane hydrochloride; trans-4-Hydroxycyclohexylamine hydrochloride; trans-4-Aminocyclohexan-1-ol hydrochloride

Database IDs

• CAS Number: 50910-54-8; 56239-26-0
• MDL Number: MFCD00012566
• PubChem SID: 162039385
• PubChem CID: 522619

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

Physical Property

• Melting Point: 225-227°C

Safety Information

• Storage Warning: Irritant/Hygroscopic

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A603695

cis-4-Aminocyclohexanol used in the preparation of potential hypertensive agents and other biologically active compounds.

REFERENCES

• Chan, K.L. et al.: As. J. Pharmacol. Sci., 1, 91 (1979)