2-hydrazinyl-5-nitropyrimidin-4-amine

• ChemBase ID: 241915
• Molecular Formular: C4H6N6O2
• Molecular Mass: 170.12944
• Monoisotopic Mass: 170.05522346
• SMILES: n1c(c([N+](=O)[O-])cnc1NN)N
• Canonical SMILES: NNc1ncc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C4H6N6O2/c5-3-2(10(11)12)1-7-4(8-3)9-6/h1H,6H2,(H3,5,7,8,9)
• InChIKey: XDGPTSQRMQYKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-hydrazinyl-5-nitropyrimidin-4-amine
• Synonyms: 2-hydrazinyl-5-nitropyrimidin-4-amine

Database IDs

• MDL Number: MFCD12767169
• PubChem SID: 164297825
• PubChem CID: 21813391

CALCULATED PROPERTIES

• Acid pKa: 14.342286
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.17430328
• LogD (pH = 7.4): 0.4411192
• Log P: 0.47567984
• Molar Refractivity: 44.7136 cm^3
• Polarizability: 14.331015 Å^3
• Polar Surface Area: 135.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%