7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 300029
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: Cc1cc(n2c(n1)c(cn2)C#N)O
• Canonical SMILES: N#Cc1cnn2c1nc(C)cc2O
• InChI: InChI=1S/C8H6N4O/c1-5-2-7(13)12-8(11-5)6(3-9)4-10-12/h2,4,13H,1H3
• InChIKey: AVSZJJQYCBYHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 3-Cyano-5-methyl-7-hydroxypyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD07774548

CALCULATED PROPERTIES

• Acid pKa: 7.21769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41805393
• LogD (pH = 7.4): 0.034879237
• Log P: 0.42616466
• Molar Refractivity: 55.3209 cm^3
• Polarizability: 16.64876 Å^3
• Polar Surface Area: 74.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%