7-chloro-2-methylquinazolin-4-ol

• ChemBase ID: 287002
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: Oc1c2ccc(Cl)cc2nc(C)n1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2O)C
• InChI: InChI=1S/C9H7ClN2O/c1-5-11-8-4-6(10)2-3-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: HSXQJNOGRWBTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methylquinazolin-4-ol
• IUPAC Traditional name: 7-chloro-2-methylquinazolin-4-ol
• Synonyms: 7-Chloro-2-methylquinazolin-4-ol

Database IDs

• CAS Number: 7012-88-6
• MDL Number: MFCD11048436
• PubChem SID: 180672533
• PubChem CID: 5229135

CALCULATED PROPERTIES

• Acid pKa: 12.81263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8538117
• LogD (pH = 7.4): 2.8538167
• Log P: 2.8538184
• Molar Refractivity: 50.5241 cm^3
• Polarizability: 20.291016 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%