3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid dihydrochloride

• ChemBase ID: 30883
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: C(=O)(CCN(Cc1cnccc1)C)O.Cl.Cl
• Canonical SMILES: CN(Cc1cccnc1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-12(6-4-10(13)14)8-9-3-2-5-11-7-9;;/h2-3,5,7H,4,6,8H2,1H3,(H,13,14);2*1H
• InChIKey: MYGAJHVVVCGHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid dihydrochloride
• Synonyms: 3-(Methyl-pyridin-3-ylmethyl-amino)-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD11506526
• PubChem SID: 160994190
• PubChem CID: 46736464

CALCULATED PROPERTIES

• Acid pKa: 3.4241526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3174994
• LogD (pH = 7.4): -2.3350835
• Log P: -2.315973
• Molar Refractivity: 53.2278 cm^3
• Polarizability: 20.675922 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false