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6484-25-9 molecular structure
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4-chloro-2-phenylquinazoline

ChemBase ID: 84821
Molecular Formular: C14H9ClN2
Molecular Mass: 240.68766
Monoisotopic Mass: 240.04542598
SMILES and InChIs

SMILES:
n1c(c2c(cccc2)nc1c1ccccc1)Cl
Canonical SMILES:
Clc1nc(nc2c1cccc2)c1ccccc1
InChI:
InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H
InChIKey:
OBHKONRNYCDRKM-UHFFFAOYSA-N

Cite this record

CBID:84821 http://www.chembase.cn/molecule-84821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-phenylquinazoline
IUPAC Traditional name
amexol
Synonyms
4-chloro-2-phenylquinazoline
NSC 400965
AM-ex-OL®
4-Chloro-2-phenylquinazoline
4-氯-2-苯基喹唑啉
CAS Number
6484-25-9
EC Number
229-346-2
MDL Number
MFCD00006713
PubChem SID
162071937
24849981
PubChem CID
80977

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.643615  LogD (pH = 7.4) 4.643633 
Log P 4.6436334  Molar Refractivity 80.0777 cm3
Polarizability 28.328436 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-126 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H9ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 162434 external link
Packaging
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Nitrotriazole amines or nitroimidazole amines for use as antitrypanosomal activity and mammalian cytotoxicity1
• Quinazoline-containing piperazinylpyrimidine derivatives with antitumor activity2
• Quinazoline substituted cyclopentane as HCV NS3/4A protease inhibitors3
• Quinazolines with antibacterial and antitumor activity4
• Aurora inhibitor MK-04575Reactant involved in Suzuki-Miyaura cross-coupling6 and catalyst-free / base-free water promoted nucleophilic aromatic substitution7
Legal Information
AM-ex-OL is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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