3-(piperidin-1-yl)propan-1-ol

• ChemBase ID: 82222
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(CCCO)CCCCC1
• Canonical SMILES: OCCCN1CCCCC1
• InChI: InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2
• InChIKey: PLRXAFVBCHEMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propan-1-ol
• IUPAC Traditional name: piperidine-1-propanol
• Synonyms: 3-piperidinopropan-1-ol; 3-(piperidin-1-yl)propan-1-ol; 1-(3-Hydroxypropyl)piperidine; 1-Piperidinepropanol; 1-哌啶丙醇

Database IDs

• CAS Number: 104-58-5
• EC Number: 203-216-5
• MDL Number: MFCD00023781
• PubChem SID: 162069341; 24849267
• PubChem CID: 66032

CALCULATED PROPERTIES

• Acid pKa: 15.933373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0033906
• LogD (pH = 7.4): -1.8201616
• Log P: 0.41039333
• Molar Refractivity: 43.2878 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/0.5 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4775(lit.)
• Hydrophobicity(logP): 1.028

Safety Information

• RTECS: TN2414500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H17NO

DETAILS

Sigma Aldrich - 152935

Packaging
5 g in glass bottle
Application
Reactant in: Mitsunobu reaction of intramolecular nitrile oxide-alkene cycloadditions1 Suzuki-coupling2Reactant for synthesis of: Histamine H3 receptor antagonists3 Protein lysine methyltransferase G9a inhibitors4 Serotonin-4 receptors antagonists5 Checkpoint kinase Chk2 inhibitors6