methyl 2-chloroquinazoline-8-carboxylate

• ChemBase ID: 52668
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1cc(c2c(c1)cnc(n2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1nc(Cl)nc2
• InChI: InChI=1S/C10H7ClN2O2/c1-15-9(14)7-4-2-3-6-5-12-10(11)13-8(6)7/h2-5H,1H3
• InChIKey: UGPLUBNCOISIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroquinazoline-8-carboxylate
• IUPAC Traditional name: methyl 2-chloroquinazoline-8-carboxylate
• Synonyms: Methyl 2-chloroquinazoline-8-carboxylate

Database IDs

• CAS Number: 1217269-81-2
• MDL Number: MFCD15072116
• PubChem SID: 162057431
• PubChem CID: 46835708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3370898
• LogD (pH = 7.4): 2.3370898
• Log P: 2.3370898
• Molar Refractivity: 56.3244 cm^3
• Polarizability: 22.486425 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%