methyl 4-chloroquinazoline-6-carboxylate

• ChemBase ID: 63130
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: O(C)C(=O)c1ccc2c(c1)c(ncn2)Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C10H7ClN2O2/c1-15-10(14)6-2-3-8-7(4-6)9(11)13-5-12-8/h2-5H,1H3
• InChIKey: ZFTPRYBXJRWOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152536-17-9
• MDL Number: MFCD10566719
• PubChem SID: 162028869
• PubChem CID: 18925080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2527578
• LogD (pH = 7.4): 2.2527614
• Log P: 2.2527614
• Molar Refractivity: 56.6919 cm^3
• Polarizability: 22.427977 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%