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

• ChemBase ID: 17533
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)O)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: QXNRINREEMVRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(3-Methyl-piperidin-1-yl)-propionic acid; 3-(3-methylpiperidin-1-yl)propanoic acid

Database IDs

• CAS Number: 858444-38-9
• MDL Number: MFCD06753040
• PubChem SID: 160980840
• PubChem CID: 3163247

CALCULATED PROPERTIES

• Acid pKa: 3.9901817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.620653
• LogD (pH = 7.4): -1.6104206
• Log P: -1.6102778
• Molar Refractivity: 47.3857 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