3-[methyl(pyridin-2-ylmethyl)amino]propanoic acid dihydrochloride

• ChemBase ID: 30884
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: C(=O)(CCN(Cc1ncccc1)C)O.Cl.Cl
• Canonical SMILES: CN(Cc1ccccn1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-12(7-5-10(13)14)8-9-4-2-3-6-11-9;;/h2-4,6H,5,7-8H2,1H3,(H,13,14);2*1H
• InChIKey: FYOSWVJROOOEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(pyridin-2-ylmethyl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[methyl(pyridin-2-ylmethyl)amino]propanoic acid dihydrochloride
• Synonyms: 3-(Methyl-pyridin-2-ylmethyl-amino)-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD11506527
• PubChem SID: 160994191
• PubChem CID: 46736465

CALCULATED PROPERTIES

• Acid pKa: 3.3348184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2066922
• LogD (pH = 7.4): -2.3251805
• Log P: -2.2090297
• Molar Refractivity: 52.7056 cm^3
• Polarizability: 20.676748 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