2-methyl-3-(piperidin-1-yl)propanoic acid

• ChemBase ID: 114918
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(C(=O)O)(CN1CCCCC1)C
• Canonical SMILES: CC(C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C9H17NO2/c1-8(9(11)12)7-10-5-3-2-4-6-10/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: FNXJEHJSDJHSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(piperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(piperidin-1-yl)propanoic acid
• Synonyms: 2-Methyl-3-piperidin-1-ylpropanoic acid hydrochloride; 2-methyl-3-(piperidin-1-yl)propanoic acid; 2-methyl-3-(1-piperidinyl)propanoic acid

Database IDs

• CAS Number: 24007-12-3
• MDL Number: MFCD06255269; MFCD07211808
• PubChem SID: 162101090
• PubChem CID: 4739598

CALCULATED PROPERTIES

• Acid pKa: 3.944929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.441638
• LogD (pH = 7.4): -1.4324584
• Log P: -1.4322948
• Molar Refractivity: 47.4886 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.104
• Hydrophobicity(logP): -0.716

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl