4-chloro-2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 285880
• Molecular Formular: C14H12Cl2N2
• Molecular Mass: 279.16448
• Monoisotopic Mass: 278.03775375
• SMILES: n1c(nc2c(c1Cl)CCCC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(Cl)c2c(n1)CCCC2
• InChI: InChI=1S/C14H12Cl2N2/c15-10-5-3-4-9(8-10)14-17-12-7-2-1-6-11(12)13(16)18-14/h3-5,8H,1-2,6-7H2
• InChIKey: DHZDWAXFFDIMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-chloro-2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-chloro-2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazoline

Database IDs

• MDL Number: MFCD13477831
• PubChem SID: 180671411
• PubChem CID: 22143435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1190557
• LogD (pH = 7.4): 5.119147
• Log P: 5.119148
• Molar Refractivity: 85.8627 cm^3
• Polarizability: 29.092724 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.825

Product Information

• Purity: 95%