2,4-dichloro-6,7-dimethoxyquinazoline

• ChemBase ID: 150450
• Molecular Formular: C10H8Cl2N2O2
• Molecular Mass: 259.08872
• Monoisotopic Mass: 257.99628287
• SMILES: COc1cc2c(cc1OC)nc(nc2Cl)Cl
• Canonical SMILES: COc1cc2nc(Cl)nc(c2cc1OC)Cl
• InChI: InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3
• InChIKey: DGHKCBSVAZXEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6,7-dimethoxyquinazoline
• IUPAC Traditional name: 2,4-dichloro-6,7-dimethoxyquinazoline
• Synonyms: 2-Chloro-6,7-dimethoxyquinazolin-4-yl Chloride; 2,4-Dichloro-6,7-dimethoxyquinazoline; 2,4-Dichloro-6,7-dimethoxy quinazoline; 2,4-Dichloro-6,7-dimethoxyquinazoline; 2,4-二氯-6,7-二甲氧基喹唑啉

Database IDs

• CAS Number: 27631-29-4
• EC Number: 000-000-0
• MDL Number: MFCD00051733
• Beilstein Number: 190331
• PubChem SID: 162244611; 24879076
• PubChem CID: 520327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.842492
• LogD (pH = 7.4): 2.842492
• Log P: 2.842492
• Molar Refractivity: 63.0916 cm^3
• Polarizability: 25.05928 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178 °C(lit.); 175-179°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C10H8Cl2N2O2

DETAILS

Sigma Aldrich - 550868

Packaging
25 g in glass bottle

Toronto Research Chemicals - D434230

An intermediate in the preparation of potential inhibitors of epidermal growth factor receptor kinases. An intermediate in the preparation of Terazosin (T105000).

REFERENCES

• Wan, B. et al.: Zhongguo Yiyao Gongye Zazhi, 31, 385 (2000)
• Lueth, A., et al.: Eur. J. Med. Chem., 43, 1478 (2000)
• For a review of the chemistry of quinazolines, see: Adv. Het. Chem., 24, 1 (1979).