4-chloro-2-(pyridin-4-yl)quinazoline

• ChemBase ID: 253522
• Molecular Formular: C13H8ClN3
• Molecular Mass: 241.67572
• Monoisotopic Mass: 241.04067495
• SMILES: n1c(nc2c(c1Cl)cccc2)c1ccncc1
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C13H8ClN3/c14-12-10-3-1-2-4-11(10)16-13(17-12)9-5-7-15-8-6-9/h1-8H
• InChIKey: RWUSMOWAZASBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyridin-4-yl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(pyridin-4-yl)quinazoline
• Synonyms: 4-chloro-2-pyridin-4-ylquinazoline

Database IDs

• CAS Number: 6484-27-1
• MDL Number: MFCD05664876
• PubChem SID: 164309432
• PubChem CID: 4736849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4074595
• LogD (pH = 7.4): 3.4098358
• Log P: 3.409866
• Molar Refractivity: 77.9208 cm^3
• Polarizability: 27.395796 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%