[1-(methylamino)cyclohexyl]methanol hydrochloride

• ChemBase ID: 270645
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1(NC)(CO)CCCCC1.Cl
• Canonical SMILES: OCC1(NC)CCCCC1.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-9-8(7-10)5-3-2-4-6-8;/h9-10H,2-7H2,1H3;1H
• InChIKey: ODCDNNWHSDNKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(methylamino)cyclohexyl]methanol hydrochloride
• IUPAC Traditional name: [1-(methylamino)cyclohexyl]methanol hydrochloride
• Synonyms: [1-(methylamino)cyclohexyl]methanol hydrochloride

Database IDs

• MDL Number: MFCD17480440
• PubChem SID: 164326555
• PubChem CID: 50988519

CALCULATED PROPERTIES

• Acid pKa: 14.778473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3871133
• LogD (pH = 7.4): -1.8269331
• Log P: 0.84005874
• Molar Refractivity: 41.8895 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%