2-(3-methylpiperidin-1-yl)propan-1-ol

• ChemBase ID: 25120
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N1(CC(CCC1)C)C(CO)C
• Canonical SMILES: OCC(N1CCCC(C1)C)C
• InChI: InChI=1S/C9H19NO/c1-8-4-3-5-10(6-8)9(2)7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: IVFMCLNSQCOKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)propan-1-ol
• Synonyms: 2-(3-Methylpiperidin-1-yl)propan-1-ol

Database IDs

• CAS Number: 915920-23-9
• MDL Number: MFCD08691672
• PubChem SID: 160988427
• PubChem CID: 44827711

CALCULATED PROPERTIES

• Acid pKa: 15.121639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3265584
• LogD (pH = 7.4): -1.4048413
• Log P: 1.1319815
• Molar Refractivity: 47.3128 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false