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

• ChemBase ID: 25119
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N1(C(C)CCCC1)C(CO)C
• Canonical SMILES: OCC(N1CCCCC1C)C
• InChI: InChI=1S/C9H19NO/c1-8-5-3-4-6-10(8)9(2)7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: UCTLHKSQISSPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33742-65-3
• MDL Number: MFCD08691671
• PubChem SID: 160988426
• PubChem CID: 44827710

CALCULATED PROPERTIES

• Acid pKa: 15.121136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2786403
• LogD (pH = 7.4): -1.38943
• Log P: 1.1835836
• Molar Refractivity: 47.26 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