3-amino-2-chloropyridine-4-carboxylic acid

• ChemBase ID: 241799
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(c(ncc1)Cl)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1N)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,8H2,(H,10,11)
• InChIKey: OCZSHUDRIPCTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-amino-2-chloropyridine-4-carboxylic acid
• Synonyms: 3-amino-2-chloropyridine-4-carboxylic acid; 3-Amino-2-chloroisonicotinic acid

Database IDs

• CAS Number: 58483-94-6
• MDL Number: MFCD15143308
• PubChem SID: 164297709
• PubChem CID: 21464344

CALCULATED PROPERTIES

• Acid pKa: 4.261676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2020508
• LogD (pH = 7.4): -1.9321103
• Log P: 1.0584522
• Molar Refractivity: 41.7238 cm^3
• Polarizability: 14.983365 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%; 95+%