(1-benzylpiperidin-2-yl)methanol

• ChemBase ID: 41729
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(Cc2ccccc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-11-13-8-4-5-9-14(13)10-12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2
• InChIKey: KHPWHJVKPZIZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpiperidin-2-yl)methanol
• IUPAC Traditional name: (1-benzylpiperidin-2-yl)methanol
• Synonyms: (1-Benzyl-2-piperidinyl)methanol; 1-Benzyl-2-(hydroxymethyl)piperidine

Database IDs

• CAS Number: 85387-43-5
• MDL Number: MFCD00831046
• PubChem SID: 162046492
• PubChem CID: 2735486

CALCULATED PROPERTIES

• Molar Refractivity: 62.7052 cm^3
• Polarizability: 24.654938 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.112096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1861179
• LogD (pH = 7.4): 0.25074738
• Log P: 2.1346738

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 134°C/0.15mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%