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

• ChemBase ID: 236894
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: n1c(nc2c(c1Cl)cccc2)c1sccc1
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1cccs1
• InChI: InChI=1S/C12H7ClN2S/c13-11-8-4-1-2-5-9(8)14-12(15-11)10-6-3-7-16-10/h1-7H
• InChIKey: XBTCAVUUTNKLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59455-95-7
• MDL Number: MFCD06347947
• PubChem SID: 164292804
• PubChem CID: 2090994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2832623
• LogD (pH = 7.4): 4.283264
• Log P: 4.283264
• Molar Refractivity: 76.9676 cm^3
• Polarizability: 26.942726 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%