2-amino-2-cyclohexylethan-1-ol hydrochloride

• ChemBase ID: 285248
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C(C1CCCCC1)(N)CO.Cl
• Canonical SMILES: OCC(C1CCCCC1)N.Cl
• InChI: InChI=1S/C8H17NO.ClH/c9-8(6-10)7-4-2-1-3-5-7;/h7-8,10H,1-6,9H2;1H
• InChIKey: PENLKJMHKAXHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-cyclohexylethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-cyclohexylethanol hydrochloride
• Synonyms: 2-amino-2-cyclohexylethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731221
• PubChem SID: 180670779
• PubChem CID: 56828118

CALCULATED PROPERTIES

• Acid pKa: 15.118875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1556857
• LogD (pH = 7.4): -1.5185568
• Log P: 0.85848945
• Molar Refractivity: 41.6263 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%