5-nitropyridine-2,3-diamine

• ChemBase ID: 802227
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])N)N
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)N)N
• InChI: InChI=1S/C5H6N4O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,6H2,(H2,7,8)
• InChIKey: JOQJNCSAEMIZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2,3-diamine
• IUPAC Traditional name: 5-nitropyridine-2,3-diamine
• Synonyms: 5-NITROPYRIDINE-2,3-DIAMINE

Database IDs

• CAS Number: 3537-14-2

CALCULATED PROPERTIES

• Acid pKa: 19.325878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3679605
• LogD (pH = 7.4): -0.36783835
• Log P: -0.3678368
• Molar Refractivity: 39.9359 cm^3
• Polarizability: 13.700436 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%