1-benzylpiperidin-3-ol

• ChemBase ID: 142860
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1ccc(cc1)CN1CCCC(C1)O
• Canonical SMILES: OC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/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
• InChIKey: UTTCOAGPVHRUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-ol
• IUPAC Traditional name: 1-benzylpiperidin-3-ol
• Synonyms: 1-(Phenylmethyl)-3-piperidinol; 1-Benzyl-3-hydroxypiperidine; N-Benzyl-3-hydroxypiperidine; 1-Benzyl-3-piperidinol; 1-Benzyl-3-hydroxypiperidine; 1-苄基-3-哌啶醇; N-苄基-3-羟基哌啶; 1-苄基-3-羟基哌啶

Database IDs

• CAS Number: 14813-01-5
• EC Number: 238-881-0
• MDL Number: MFCD00023734
• Beilstein Number: 135964
• PubChem SID: 162237086; 24883952
• PubChem CID: 85773

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

• Boiling Point: 140-142°C/6mm
• Flash Point: >110°C(230°F)
• Density: 1.056
• Refractive Index: 1.5480; n20/D 1.549

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C12H17NO

DETAILS

Sigma Aldrich - 653446

Packaging
1, 5 g in glass bottle
Application
Reactant for bioresolution of tertiary amino ester protic ionic liquids using subtilisin1Reactant for synthesis of:
• Muscarinic M3 selective antagonists2
• Rho kinase inhibitors3
• Piperidine derivatives for investigations into α-adrenoreceptor direct activation4