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93955-15-8 molecular structure
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6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde

ChemBase ID: 84809
Molecular Formular: C15H8Cl2N2O
Molecular Mass: 303.14282
Monoisotopic Mass: 302.00136825
SMILES and InChIs

SMILES:
n1c(c2cc(ccc2nc1C=O)Cl)c1ccccc1Cl
Canonical SMILES:
O=Cc1nc2ccc(cc2c(n1)c1ccccc1Cl)Cl
InChI:
InChI=1S/C15H8Cl2N2O/c16-9-5-6-13-11(7-9)15(19-14(8-20)18-13)10-3-1-2-4-12(10)17/h1-8H
InChIKey:
VUUITUUENPOMIU-UHFFFAOYSA-N

Cite this record

CBID:84809 http://www.chembase.cn/molecule-84809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde
IUPAC Traditional name
6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde
Synonyms
6-Chloro-4-(o-chlorophenyl)-2-quinazolinecarboxaldehyde
Lorazepam Impurity C
6-Chloro-4-(2-chlorophenyl)-2-quinazolinecarboxaldehyde
6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxaldehyde
6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde
CAS Number
93955-15-8
MDL Number
MFCD01570906
PubChem SID
162071925
PubChem CID
617488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 617488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3966274  LogD (pH = 7.4) 5.396628 
Log P 5.396628  Molar Refractivity 79.406 cm3
Polarizability 32.652958 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365200 external link
An impurity of the anxiolytic and anticonvulsant drug Lorazepam (L469850).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wang, H. et al.: Yao. Fen. Zaz., 29, 1985 (2009)
  • • Dabas, P.C. et al.: Drug Dev. Ind. Pharm., 14, 133 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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