methyl 2-chloroquinazoline-6-carboxylate

• ChemBase ID: 63430
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: COC(=O)c1ccc2nc(Cl)ncc2c1
• Canonical SMILES: COC(=O)c1ccc2c(c1)cnc(n2)Cl
• InChI: InChI=1S/C10H7ClN2O2/c1-15-9(14)6-2-3-8-7(4-6)5-12-10(11)13-8/h2-5H,1H3
• InChIKey: NURBZIINUBTMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroquinazoline-6-carboxylate
• IUPAC Traditional name: methyl 2-chloroquinazoline-6-carboxylate
• Synonyms: Methyl 2-chloroquinazoline-6-carboxylate

Database IDs

• CAS Number: 1036755-96-0
• MDL Number: MFCD17016011
• PubChem SID: 162029169
• PubChem CID: 57415838

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: 22.481152 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%