1-benzylpiperidin-4-ol

• ChemBase ID: 68789
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(CCC(CC1)O)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-4-ol
• IUPAC Traditional name: 1-benzylpiperidin-4-ol
• Synonyms: 1-Benzyl-4-piperidinol; 1-Benzyl-4-hydroxypiperidine; 1-BENZYL-4-HYDROXYPIPERIDINE; 1-Benzyl-4-hydroxypiperidine 97%; 1-(Phenylmethyl)-4-piperidinol; 4-Hydroxy-1-benzylpiperidine; 4-Hydroxy-N-benzylpiperidine; N-Benzyl-4-hydroxypiperidine; NSC 72991; 1-(Phenylmethyl)-4-piperidin-ol; 1-Benzyl-4-piperidinol; 1-苄基-4-哌啶醇; 1-苄基-4-羟基哌啶

Database IDs

• CAS Number: 4727-72-4
• EC Number: 225-226-9
• MDL Number: MFCD00006503
• Beilstein Number: 146118
• PubChem SID: 162034519; 24849273
• PubChem CID: 78461

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8990737
• LogD (pH = 7.4): -0.25087833
• Log P: 1.2327021
• Molar Refractivity: 58.325 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: 60-62°C; 60-64°C; 61-63 °C(lit.)
• Boiling Point: 121-123°C/0.7mm; 127-128 °C/2 mmHg(lit.)

Safety Information

• Storage Warning: Corrosive; Hygroscopic; IRRITANT
• 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; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C12H17NO

DETAILS

MP Biomedicals - 05208625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152986

Packaging
25 g in glass bottle
Application
Reactant for synthesis of: Muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonist1 Fatty acid amide hydrolase inhibitors2 PI3 kinase-alpha inhibitors3 Flavonoid derivatives used as dual binding acetylcholinesterase inhibitors4 Urotensin-II receptor antagonists5 Rho kinase inhibitors6

Toronto Research Chemicals - B288615

A piperidine based pesticide

REFERENCES

• Iwakubo, M., et al.: Bioorg. Med. Chem., 15, 350 (2007)
• Jia, P., et al.: Eur. J. Med. Chem., 44, 772 (2007)