4-chloro-2-(4-chlorophenyl)quinazoline

• ChemBase ID: 118863
• Molecular Formular: C14H8Cl2N2
• Molecular Mass: 275.13272
• Monoisotopic Mass: 274.00645363
• SMILES: n1c(nc2c(c1Cl)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C14H8Cl2N2/c15-10-7-5-9(6-8-10)14-17-12-4-2-1-3-11(12)13(16)18-14/h1-8H
• InChIKey: HRDLKQWYHGPZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-chlorophenyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(4-chlorophenyl)quinazoline
• Synonyms: 4-chloro-2-(4-chlorophenyl)quinazoline; 4-CHLORO-2-(4-CHLORO-PHENYL)-QUINAZOLINE

Database IDs

• CAS Number: 59490-94-7
• MDL Number: MFCD03426664
• PubChem SID: 162102811
• PubChem CID: 818274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.207803
• LogD (pH = 7.4): 5.2078214
• Log P: 5.2078214
• Molar Refractivity: 84.8825 cm^3
• Polarizability: 30.138844 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.545

Product Information

• Purity: 95+%; 98%