1-benzylpiperidin-3-ol hydrochloride

• ChemBase ID: 100970
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: N1(Cc2ccccc2)CC(O)CCC1.Cl
• Canonical SMILES: OC1CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12,14H,4,7-10H2;1H
• InChIKey: PHJDPNCYJSWYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-ol hydrochloride
• IUPAC Traditional name: 1-benzylpiperidin-3-ol hydrochloride
• Synonyms: 1-benzyl-3-piperidinol hydrochloride; 1-Benzyl-3-hydroxypiperidine hydrochloride; 1-Benzyl-3-piperidinol hydrochloride; 1-苄基-3-羟基哌啶 盐酸盐; 1-苄基-3-哌啶醇 盐酸盐

Database IDs

• CAS Number: 105973-51-1
• MDL Number: MFCD00044200
• PubChem SID: 162087006; 24885327
• PubChem CID: 16218306

CALCULATED PROPERTIES

• Acid pKa: 14.885864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5069664
• LogD (pH = 7.4): 0.08998696
• Log P: 1.6901051
• Molar Refractivity: 58.1042 cm^3
• Polarizability: 22.809 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 97%
• Empirical Formula (Hill Notation): C12H17NO · HCl

DETAILS

Sigma Aldrich - 67674

Packaging
50 g in poly bottle