2-(3-methylpiperidin-1-yl)propanoic acid

• ChemBase ID: 24679
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)O)C)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(C(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-7-4-3-5-10(6-7)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: OCZRLJCNPUUQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)propanoic acid
• Synonyms: 2-(3-Methylpiperidin-1-yl)propanoic acid

Database IDs

• CAS Number: 915920-25-1
• MDL Number: MFCD08691674
• PubChem SID: 160987986
• PubChem CID: 20985174

CALCULATED PROPERTIES

• Acid pKa: 2.0039263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2784804
• LogD (pH = 7.4): -1.2785558
• Log P: -1.278407
• Molar Refractivity: 47.1802 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false