2-[methyl(1-methylpiperidin-4-yl)amino]propanoic acid dihydrochloride

• ChemBase ID: 30580
• Molecular Formular: C10H22Cl2N2O2
• Molecular Mass: 273.19988
• Monoisotopic Mass: 272.10583331
• SMILES: N(C(C(=O)O)C)(C1CCN(CC1)C)C.Cl.Cl
• Canonical SMILES: CC(N(C1CCN(CC1)C)C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-8(10(13)14)12(3)9-4-6-11(2)7-5-9;;/h8-9H,4-7H2,1-3H3,(H,13,14);2*1H
• InChIKey: NFBVPNDENMQSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1-methylpiperidin-4-yl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 2-[methyl(1-methylpiperidin-4-yl)amino]propanoic acid dihydrochloride
• Synonyms: 2-[Methyl-(1-methyl-piperidin-4-yl)-amino]-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD11506476
• PubChem SID: 160993887
• PubChem CID: 46736422

CALCULATED PROPERTIES

• Acid pKa: 2.0310154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.151916
• LogD (pH = 7.4): -2.6727726
• Log P: -2.478835
• Molar Refractivity: 56.0177 cm^3
• Polarizability: 21.98793 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false