2-(3-amino-5-chloropyridin-2-yl)acetic acid

• ChemBase ID: 807289
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: C(C(=O)O)c1ncc(cc1N)Cl
• Canonical SMILES: OC(=O)Cc1ncc(cc1N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c8-4-1-5(9)6(10-3-4)2-7(11)12/h1,3H,2,9H2,(H,11,12)
• InChIKey: PYPFRYGJFYFHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-5-chloropyridin-2-yl)acetic acid
• IUPAC Traditional name: (3-amino-5-chloropyridin-2-yl)acetic acid
• Synonyms: (3-AMINO-5-CHLORO-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 886373-86-0

CALCULATED PROPERTIES

• Acid pKa: 3.6384041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5545825
• LogD (pH = 7.4): -2.8535185
• Log P: 0.06568416
• Molar Refractivity: 44.3419 cm^3
• Polarizability: 16.768145 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%