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

• ChemBase ID: 24681
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)O)C(C)CCCC1
• Canonical SMILES: OC(=O)CCN1CCCCC1C
• InChI: InChI=1S/C9H17NO2/c1-8-4-2-3-6-10(8)7-5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: YRXGDMFQJSOMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 773108-59-1
• MDL Number: MFCD03821917
• PubChem SID: 160987988
• PubChem CID: 3157941

CALCULATED PROPERTIES

• Acid pKa: 3.9825895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.568888
• LogD (pH = 7.4): -1.5588187
• Log P: -1.5586851
• Molar Refractivity: 47.3329 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false