3-methylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 283101
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1(C(=O)O)(CNCCC1)C.Cl
• Canonical SMILES: OC(=O)C1(C)CCCNC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(6(9)10)3-2-4-8-5-7;/h8H,2-5H2,1H3,(H,9,10);1H
• InChIKey: KSMYDSAXTLQXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-methylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 3-methylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20441739
• PubChem SID: 180668632
• PubChem CID: 54595615

CALCULATED PROPERTIES

• Acid pKa: 3.8412538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8870163
• LogD (pH = 7.4): -1.8796973
• Log P: -1.8796074
• Molar Refractivity: 37.4223 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.68

Product Information

• Purity: 95%