3-amino-5-chloropyridine-2-carboxylic acid

• ChemBase ID: 294538
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: O=C(O)c1ncc(Cl)cc1N
• Canonical SMILES: Clc1cnc(c(c1)N)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,8H2,(H,10,11)
• InChIKey: ZPJYMVOYOHWVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-chloropyridine-2-carboxylic acid
• Synonyms: 3-Amino-5-chloropicolinic acid; 3-AMINO-5-CHLOROPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 53636-68-3
• MDL Number: MFCD09999771
• PubChem SID: 180680069
• PubChem CID: 18980353

CALCULATED PROPERTIES

• Acid pKa: 4.467115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.053688943
• LogD (pH = 7.4): -1.6897099
• Log P: 1.2241254
• Molar Refractivity: 40.2905 cm^3
• Polarizability: 14.94507 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%