5-amino-2-chloropyridine-4-carboxylic acid

• ChemBase ID: 53799
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(cnc(cc1C(=O)O)Cl)N
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5ClN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
• InChIKey: WCZUTMZMEAPPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2-chloropyridine-4-carboxylic acid
• Synonyms: 5-Amino-2-chloro-isonicotinic acid; 5-amino-2-chloropyridine-4-carboxylic acid; 5-Amino-2-chloropyridine-4-carboxylic acid; 5-Amino-2-chloroisonicotinic acid

Database IDs

• CAS Number: 58483-95-7
• MDL Number: MFCD06659499
• PubChem SID: 162058562
• PubChem CID: 22736791

CALCULATED PROPERTIES

• Acid pKa: 4.3117003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15515144
• LogD (pH = 7.4): -1.8959944
• Log P: 1.0584522
• Molar Refractivity: 41.7238 cm^3
• Polarizability: 14.969508 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%