1H-purin-2-amine; nitric acid

• ChemBase ID: 108160
• Molecular Formular: C5H6N6O3
• Molecular Mass: 198.13954
• Monoisotopic Mass: 198.05013808
• SMILES: O[N+](=O)[O-].Nc1nc2ncnc2c[nH]1
• Canonical SMILES: Nc1nc2ncnc2c[nH]1.[O-][N+](=O)O
• InChI: InChI=1S/C5H5N5.HNO3/c6-5-7-1-3-4(10-5)9-2-8-3;2-1(3)4/h1-2H,(H3,6,7,8,9,10);(H,2,3,4)
• InChIKey: PGDNOZBGABWZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-purin-2-amine; nitric acid
• IUPAC Traditional name: 1H-purin-2-amine; nitric acid
• Synonyms: 2-AMINOPURINE NITRATE

Database IDs

• CAS Number: 51-16-1
• PubChem SID: 162093980
• PubChem CID: 160416

CALCULATED PROPERTIES

• Acid pKa: 5.958972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25119767
• LogD (pH = 7.4): -1.2767912
• Log P: -0.12722856
• Molar Refractivity: 37.1298 cm^3
• Polarizability: 13.364852 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UO7505700

DETAILS

MP Biomedicals - 05206285

MP Biomedicals Rare Chemical collection