5,6-diaminopyrimidin-4-ol

• ChemBase ID: 67971
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1nc(c(c(n1)O)N)N
• Canonical SMILES: Nc1c(N)ncnc1O
• InChI: InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
• InChIKey: PWRHKLKFADDKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminopyrimidin-4-ol
• IUPAC Traditional name: 5,6-diaminopyrimidin-4-ol
• Synonyms: 4,5-Diamino-6-hydroxypyrimidine; 5,6-diaminopyrimidin-4-ol; 5,6-Diamino-4-pyrimidinol hemisulfate salt; 5,6-Diamino-4-pyrimidinone hemisulfate salt; 4,5-DIAMINO-6-HYDROXYPYRIMIDINE HEMISULFATE

Database IDs

• CAS Number: 102783-18-6; 1672-50-0
• MDL Number: MFCD00006114
• PubChem SID: 162033703
• PubChem CID: 74287

CALCULATED PROPERTIES

• Acid pKa: 13.094067
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7228647
• LogD (pH = 7.4): -0.72276884
• Log P: -0.7227667
• Molar Refractivity: 34.731 cm^3
• Polarizability: 11.511085 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 99%

DETAILS

MP Biomedicals - 02150837

Hemisulfate
Crystalline
Purity: 99%