3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 263669
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: N1(C(C(=O)O)C(C)C)CCC(CC1)C.Cl
• Canonical SMILES: CC1CCN(CC1)C(C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-8(2)10(11(13)14)12-6-4-9(3)5-7-12;/h8-10H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: WYDLGTPGNHGFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• Synonyms: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196148
• PubChem SID: 164319579
• PubChem CID: 45792397

CALCULATED PROPERTIES

• Acid pKa: 2.1089427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46908057
• LogD (pH = 7.4): -0.46902013
• Log P: -0.46897158
• Molar Refractivity: 56.2528 cm^3
• Polarizability: 22.298407 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%