7-chloropyrido[2,3-d]pyrimidine-2,4-diol

• ChemBase ID: 61945
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(nc2c(c(n1)O)ccc(n2)Cl)O
• Canonical SMILES: Clc1ccc2c(n1)nc(nc2O)O
• InChI: InChI=1S/C7H4ClN3O2/c8-4-2-1-3-5(9-4)10-7(13)11-6(3)12/h1-2H,(H2,9,10,11,12,13)
• InChIKey: DJHNDPHQSQMESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloropyrido[2,3-d]pyrimidine-2,4-diol
• IUPAC Traditional name: 7-chloropyrido[2,3-d]pyrimidine-2,4-diol
• Synonyms: 7-Chloropyrido[2,3-d]pyrimidine-2,4-diol

Database IDs

• CAS Number: 938443-19-7
• MDL Number: MFCD12755863
• PubChem SID: 162027684
• PubChem CID: 40152233

CALCULATED PROPERTIES

• Acid pKa: 11.997153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0227294
• LogD (pH = 7.4): 2.0227187
• Log P: 2.0227294
• Molar Refractivity: 48.3038 cm^3
• Polarizability: 17.750887 Å^3
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%