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

• ChemBase ID: 143874
• Molecular Formular: C9H16Cl2N2O3
• Molecular Mass: 271.14094
• Monoisotopic Mass: 270.05379774
• SMILES: CN(Cc1ccccn1)CC(=O)O.O.Cl.Cl
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)O.O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH.H2O/c1-11(7-9(12)13)6-8-4-2-3-5-10-8;;;/h2-5H,6-7H2,1H3,(H,12,13);2*1H;1H2
• InChIKey: PQFYZCDUBRNSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193824
• PubChem SID: 162238091
• PubChem CID: 53398789

CALCULATED PROPERTIES

• Acid pKa: 2.4694612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0993166
• LogD (pH = 7.4): -2.861111
• Log P: -2.073385
• Molar Refractivity: 48.0062 cm^3
• Polarizability: 18.840088 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H16Cl2N2O3

DETAILS

Sigma Aldrich - CBR00611

Other Notes
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