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

• ChemBase ID: 251569
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c1(nc(c2c(n1)cccc2)Cl)c1cscc1
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1cscc1
• InChI: InChI=1S/C12H7ClN2S/c13-11-9-3-1-2-4-10(9)14-12(15-11)8-5-6-16-7-8/h1-7H
• InChIKey: NFTIZFGLNIBYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444127
• PubChem SID: 164307479
• PubChem CID: 9291133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.381124
• LogD (pH = 7.4): 4.381134
• Log P: 4.381134
• Molar Refractivity: 77.1835 cm^3
• Polarizability: 26.934055 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.607

Product Information

• Purity: 95%