2-amino-6-chloro-5-nitropyrimidin-4-ol

• ChemBase ID: 76895
• Molecular Formular: C4H3ClN4O3
• Molecular Mass: 190.54462
• Monoisotopic Mass: 189.98936766
• SMILES: n1c(nc(c(c1O)[N+](=O)[O-])Cl)N
• Canonical SMILES: Nc1nc(O)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C4H3ClN4O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H3,6,7,8,10)
• InChIKey: UTTPUMOOQSNOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-5-nitropyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-chloro-5-nitropyrimidin-4-ol
• Synonyms: 2-Amino-6-chloro-5-nitropyrimidin-4-ol; 2-Amino-4-chloro-6-hydroxy-5-nitropyrimidine

Database IDs

• CAS Number: 1007-99-4
• MDL Number: MFCD07367841
• PubChem SID: 162041794
• PubChem CID: 246678

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9546562
• LogD (pH = 7.4): 0.95171946
• Log P: 0.9546938
• Molar Refractivity: 42.8539 cm^3
• Polarizability: 14.53247 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.554258
• H Acceptors: 6
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant