2-chloro-5-(methylamino)pyridine-4-carboxylic acid

• ChemBase ID: 243961
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(C(=O)O)c(cnc(c1)Cl)NC
• Canonical SMILES: CNc1cnc(cc1C(=O)O)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-9-5-3-10-6(8)2-4(5)7(11)12/h2-3,9H,1H3,(H,11,12)
• InChIKey: BJSUJQXOIHIPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-(methylamino)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-5-(methylamino)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD15528057
• PubChem SID: 164299871
• PubChem CID: 57671532

CALCULATED PROPERTIES

• Acid pKa: 4.2632246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10111005
• LogD (pH = 7.4): -1.6293051
• Log P: 1.3601563
• Molar Refractivity: 47.2172 cm^3
• Polarizability: 16.782177 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%