4-chloro-7-methoxyquinazolin-6-ol

• ChemBase ID: 63115
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c12cc(c(cc1c(ncn2)Cl)O)OC
• Canonical SMILES: COc1cc2ncnc(c2cc1O)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-8-3-6-5(2-7(8)13)9(10)12-4-11-6/h2-4,13H,1H3
• InChIKey: ZBOFUZBKDHGCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methoxyquinazolin-6-ol
• IUPAC Traditional name: 4-chloro-7-methoxyquinazolin-6-ol
• Synonyms: 4-Chloro-6-hydroxy-7-methoxyquinazoline

Database IDs

• CAS Number: 574745-97-4
• MDL Number: MFCD12547341
• PubChem SID: 162028854
• PubChem CID: 23132475

CALCULATED PROPERTIES

• Acid pKa: 8.906455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7878277
• LogD (pH = 7.4): 1.7748263
• Log P: 1.7880478
• Molar Refractivity: 53.1107 cm^3
• Polarizability: 21.120634 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%