1-(2-methylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 256023
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C(=O)(C1CCN(CC1)CC(C)C)O
• Canonical SMILES: CC(CN1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-8(2)7-11-5-3-9(4-6-11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
• InChIKey: YMUSMYLWAKSOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)piperidine-4-carboxylic acid
• Synonyms: 1-isobutylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03371488
• PubChem SID: 164311933
• PubChem CID: 16228404

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.2510893
• LogD (pH = 7.4): -1.2235587
• Log P: -1.2238007
• Molar Refractivity: 52.1142 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4170275
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.949

Product Information

• Purity: 95%