2,6-diamino-5-chloropyrimidin-4-ol

• ChemBase ID: 71404
• Molecular Formular: C4H5ClN4O
• Molecular Mass: 160.5617
• Monoisotopic Mass: 160.01518848
• SMILES: n1c(nc(c(c1O)Cl)N)N
• Canonical SMILES: Nc1nc(N)c(c(n1)O)Cl
• InChI: InChI=1S/C4H5ClN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
• InChIKey: SUZZQYKVSMFOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-chloropyrimidin-4-ol
• IUPAC Traditional name: 2,6-diamino-5-chloropyrimidin-4-ol
• Synonyms: 2,6-Diamino-5-chloropyrimidin-4-ol

Database IDs

• CAS Number: 71552-22-2
• MDL Number: MFCD22196157
• PubChem SID: 162036994
• PubChem CID: 345632

CALCULATED PROPERTIES

• Acid pKa: 11.215338
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55933
• LogD (pH = 7.4): 0.55998915
• Log P: 0.56006396
• Molar Refractivity: 39.4818 cm^3
• Polarizability: 13.519104 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318 °C; 316-318°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%