2,3-diaminopyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 242908
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1(c(c(ncc1)N)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccnc(c1N)N.Cl
• InChI: InChI=1S/C6H7N3O2.ClH/c7-4-3(6(10)11)1-2-9-5(4)8;/h1-2H,7H2,(H2,8,9)(H,10,11);1H
• InChIKey: LJKCENPYQKJXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminopyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2,3-diaminopyridine-4-carboxylic acid hydrochloride
• Synonyms: 2,3-diaminopyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22578541
• PubChem SID: 164298818
• PubChem CID: 71757110

CALCULATED PROPERTIES

• Acid pKa: 1.602181
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6805763
• LogD (pH = 7.4): -1.8291899
• Log P: -1.6789557
• Molar Refractivity: 40.8716 cm^3
• Polarizability: 14.130078 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%