4-chloro-2-(pyridin-3-yl)quinazoline

• ChemBase ID: 233998
• Molecular Formular: C13H8ClN3
• Molecular Mass: 241.67572
• Monoisotopic Mass: 241.04067495
• SMILES: n1c(nc2c(c1Cl)cccc2)c1cnccc1
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C13H8ClN3/c14-12-10-5-1-2-6-11(10)16-13(17-12)9-4-3-7-15-8-9/h1-8H
• InChIKey: TWEFNYVYEPIXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyridin-3-yl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(pyridin-3-yl)quinazoline
• Synonyms: 4-chloro-2-pyridin-3-ylquinazoline

Database IDs

• MDL Number: MFCD01454970
• PubChem SID: 164289908
• PubChem CID: 743764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4013424
• LogD (pH = 7.4): 3.4097576
• Log P: 3.409866
• Molar Refractivity: 77.9208 cm^3
• Polarizability: 27.397993 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%