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150449-97-1 molecular structure
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4-chloroquinazoline-6-carbonitrile

ChemBase ID: 65092
Molecular Formular: C9H4ClN3
Molecular Mass: 189.60116
Monoisotopic Mass: 189.00937482
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ncn2)Cl)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)c(Cl)ncn2
InChI:
InChI=1S/C9H4ClN3/c10-9-7-3-6(4-11)1-2-8(7)12-5-13-9/h1-3,5H
InChIKey:
PQJUTOVJNYMGFX-UHFFFAOYSA-N

Cite this record

CBID:65092 http://www.chembase.cn/molecule-65092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloroquinazoline-6-carbonitrile
IUPAC Traditional name
4-chloroquinazoline-6-carbonitrile
Synonyms
4-Chloroquinazoline-6-carbonitrile
CAS Number
150449-97-1
MDL Number
MFCD10697147
PubChem SID
162030831
PubChem CID
10012727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10012727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1053736  LogD (pH = 7.4) 2.1053805 
Log P 2.1053805  Molar Refractivity 50.3882 cm3
Polarizability 19.820618 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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