3-methyl-2-(piperidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 262307
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: N1(C(C(=O)O)C(C)C)CCCCC1.Cl
• Canonical SMILES: CC(C(C(=O)O)N1CCCCC1)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8(2)9(10(12)13)11-6-4-3-5-7-11;/h8-9H,3-7H2,1-2H3,(H,12,13);1H
• InChIKey: HEZSMGQDDHZOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(piperidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-(piperidin-1-yl)butanoic acid hydrochloride
• Synonyms: 3-methyl-2-(piperidin-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913123
• PubChem SID: 164318217
• PubChem CID: 45792024

CALCULATED PROPERTIES

• Acid pKa: 2.0550444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7560687
• LogD (pH = 7.4): -0.7560436
• Log P: -0.7559835
• Molar Refractivity: 51.7042 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%