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

• ChemBase ID: 142357
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C1CN(CCN1)CCCO
• Canonical SMILES: OCCCN1CCNCC1
• InChI: InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2
• InChIKey: LWEOFVINMVZGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(piperazin-1-yl)propan-1-ol
• Synonyms: 1-Piperazinepropanol; 1-(3-Hydroxypropyl)piperazine; 1-(3-Hydroxy-1-propyl)piperazine; 1-(3-Hydroxypropyl)-4-piperazine; 1-(3-Hydroxypropyl)piperazine; 3-(1-Piperazinyl)-1-propanol; 3-(1-Piperazinyl)propanol; 4-(3-Hydroxypropyl)piperazine; N-(3-Hydroxypropyl)piperazine; 1-Piperazinepropanol; 1-(3-羟丙基)-哌嗪; 1-哌嗪基丙醇

Database IDs

• CAS Number: 5317-32-8
• EC Number: 226-176-0
• MDL Number: MFCD00023132
• PubChem SID: 162236587; 24883131
• PubChem CID: 79207

CALCULATED PROPERTIES

• Acid pKa: 15.933372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3219457
• LogD (pH = 7.4): -2.9653018
• Log P: -0.9759012
• Molar Refractivity: 41.9012 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 49-53 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H318-H315-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H16N2O

DETAILS

Sigma Aldrich - 641642

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of biologically active molecules:
• Preparation of chloropyridazine piperazines as human rhinovirus (HRV-3) inhibitors1
• Synthesis of arylbenzoylpyrrolidine derivatives and their Hsp90 inhibitory activity2
• Synthesis of pyrrolothienopyrazines as novel serotonin-4 receptors antagonists3
• Preparation of carbamate-functionalized 2,6-disubstituted N-(arylsulfonyl) piperidines as conformationally restricted and orally active γ-secretase inhibitors4