5-amino-6-(methylamino)pyridine-3-carboxylic acid

• ChemBase ID: 248210
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(C(=O)O)cc(c(nc1)NC)N
• Canonical SMILES: CNc1ncc(cc1N)C(=O)O
• InChI: InChI=1S/C7H9N3O2/c1-9-6-5(8)2-4(3-10-6)7(11)12/h2-3H,8H2,1H3,(H,9,10)(H,11,12)
• InChIKey: HBDWIIRBZYYQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-(methylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-amino-6-(methylamino)pyridine-3-carboxylic acid
• Synonyms: 5-amino-6-(methylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21909923
• PubChem SID: 164304120
• PubChem CID: 71758410

CALCULATED PROPERTIES

• Acid pKa: 2.6577795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0123396
• LogD (pH = 7.4): -2.503545
• Log P: -2.0034795
• Molar Refractivity: 46.365 cm^3
• Polarizability: 15.948196 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%