(3-methylpiperidin-2-yl)methanol hydrochloride

• ChemBase ID: 241947
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1C(C(C)CCC1)CO.Cl
• Canonical SMILES: OCC1NCCCC1C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-6-3-2-4-8-7(6)5-9;/h6-9H,2-5H2,1H3;1H
• InChIKey: CEPOWFNRGDTKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylpiperidin-2-yl)methanol hydrochloride
• IUPAC Traditional name: (3-methylpiperidin-2-yl)methanol hydrochloride
• Synonyms: (3-methylpiperidin-2-yl)methanol hydrochloride

Database IDs

• MDL Number: MFCD22565957
• PubChem SID: 164297857
• PubChem CID: 71756911

CALCULATED PROPERTIES

• Acid pKa: 15.112178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8254101
• LogD (pH = 7.4): -2.1020837
• Log P: 0.39212555
• Molar Refractivity: 37.2695 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%