2-methyl-3-(2-methylpiperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 55723
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: N1(CC(C(=O)O)C)C(C)CCCC1.Cl
• Canonical SMILES: OC(=O)C(CN1CCCCC1C)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8(10(12)13)7-11-6-4-3-5-9(11)2;/h8-9H,3-7H2,1-2H3,(H,12,13);1H
• InChIKey: LJLBLTXGTLHTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103307
• PubChem SID: 162060486
• PubChem CID: 56773722

CALCULATED PROPERTIES

• Acid pKa: 3.9928303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0264443
• LogD (pH = 7.4): -1.0158666
• Log P: -1.0158968
• Molar Refractivity: 51.9074 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false