methyl 6-bromoquinazoline-4-carboxylate

• ChemBase ID: 293361
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: O=C(c1c2cc(Br)ccc2ncn1)OC
• Canonical SMILES: COC(=O)c1ncnc2c1cc(Br)cc2
• InChI: InChI=1S/C10H7BrN2O2/c1-15-10(14)9-7-4-6(11)2-3-8(7)12-5-13-9/h2-5H,1H3
• InChIKey: AEWGSIACZRIQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromoquinazoline-4-carboxylate
• IUPAC Traditional name: methyl 6-bromoquinazoline-4-carboxylate
• Synonyms: Methyl 6-bromoquinazoline-4-carboxylate

Database IDs

• CAS Number: 474710-78-6
• PubChem SID: 180678892
• PubChem CID: 22031300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3831422
• LogD (pH = 7.4): 2.3831425
• Log P: 2.3831425
• Molar Refractivity: 58.0766 cm^3
• Polarizability: 23.288998 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%