2-amino-2-(4,6-dichloropyridin-3-yl)acetic acid

• ChemBase ID: 814228
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: C(C(=O)O)(c1cnc(cc1Cl)Cl)N
• Canonical SMILES: OC(=O)C(c1cnc(cc1Cl)Cl)N
• InChI: InChI=1S/C7H6Cl2N2O2/c8-4-1-5(9)11-2-3(4)6(10)7(12)13/h1-2,6H,10H2,(H,12,13)
• InChIKey: FXZCSNNICHVQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4,6-dichloropyridin-3-yl)acetic acid
• IUPAC Traditional name: amino(4,6-dichloropyridin-3-yl)acetic acid
• Synonyms: 2-amino-2-(4,6-dichloropyridin-3-yl)acetic acid

CALCULATED PROPERTIES

• Acid pKa: 0.75644916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2635255
• LogD (pH = 7.4): -1.3155938
• Log P: -1.2630533
• Molar Refractivity: 48.8753 cm^3
• Polarizability: 19.137234 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%