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

• ChemBase ID: 30600
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(CN(Cc1cnccc1)C)O.Cl.Cl
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c1-11(7-9(12)13)6-8-3-2-4-10-5-8;;/h2-5H,6-7H2,1H3,(H,12,13);2*1H
• InChIKey: BOKQZBYYPJJIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• IUPAC Traditional name: [methyl(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• Synonyms: N-Methyl-N-(pyridin-3-ylmethyl)glycine dihydrochloride; (Methyl-pyridin-3-ylmethyl-amino)-acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD11506479
• PubChem SID: 160993907
• PubChem CID: 46736424

CALCULATED PROPERTIES

• Acid pKa: 1.2219888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5563602
• LogD (pH = 7.4): -2.5676565
• Log P: -2.5543377
• Molar Refractivity: 48.5284 cm^3
• Polarizability: 18.839268 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H14Cl2N2O2

DETAILS

Sigma Aldrich - CBR00618

Other Notes
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Legal Information
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