7-(benzyloxy)-4-chloro-6-methoxyquinazoline

• ChemBase ID: 67216
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: n1cnc(c2cc(c(cc12)OCc1ccccc1)OC)Cl
• Canonical SMILES: COc1cc2c(Cl)ncnc2cc1OCc1ccccc1
• InChI: InChI=1S/C16H13ClN2O2/c1-20-14-7-12-13(18-10-19-16(12)17)8-15(14)21-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
• InChIKey: LBGIYCBNJBHZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-4-chloro-6-methoxyquinazoline
• IUPAC Traditional name: 7-(benzyloxy)-4-chloro-6-methoxyquinazoline
• Synonyms: 7-Benzyloxy-4-chloro-6-methoxyquinazoline; 7-(Benzyloxy)-4-chloro-6-methoxyquinazoline

Database IDs

• CAS Number: 162364-72-9
• MDL Number: MFCD04115120
• PubChem SID: 162032952
• PubChem CID: 10661998

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6583707
• LogD (pH = 7.4): 3.6584144
• Log P: 3.658415
• Molar Refractivity: 82.2056 cm^3
• Polarizability: 32.60947 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%