2-(4-methylpiperidin-1-yl)propanoic acid

• ChemBase ID: 24680
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)O)C)CCC(CC1)C
• Canonical SMILES: CC(C(=O)O)N1CCC(CC1)C
• InChI: InChI=1S/C9H17NO2/c1-7-3-5-10(6-4-7)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: QDYWNGCMPWBBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)propanoic acid
• Synonyms: 2-(4-Methylpiperidin-1-yl)propanoic acid

Database IDs

• CAS Number: 915920-16-0
• MDL Number: MFCD08691618
• PubChem SID: 160987987
• PubChem CID: 22683162

CALCULATED PROPERTIES

• Acid pKa: 2.0105202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3562986
• LogD (pH = 7.4): -1.3564805
• Log P: -1.3562268
• Molar Refractivity: 47.2572 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