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1036755-96-0 molecular structure
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methyl 2-chloroquinazoline-6-carboxylate

ChemBase ID: 63430
Molecular Formular: C10H7ClN2O2
Molecular Mass: 222.62778
Monoisotopic Mass: 222.01960515
SMILES and InChIs

SMILES:
COC(=O)c1ccc2nc(Cl)ncc2c1
Canonical SMILES:
COC(=O)c1ccc2c(c1)cnc(n2)Cl
InChI:
InChI=1S/C10H7ClN2O2/c1-15-9(14)6-2-3-8-7(4-6)5-12-10(11)13-8/h2-5H,1H3
InChIKey:
NURBZIINUBTMRI-UHFFFAOYSA-N

Cite this record

CBID:63430 http://www.chembase.cn/molecule-63430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloroquinazoline-6-carboxylate
IUPAC Traditional name
methyl 2-chloroquinazoline-6-carboxylate
Synonyms
Methyl 2-chloroquinazoline-6-carboxylate
CAS Number
1036755-96-0
MDL Number
MFCD17016011
PubChem SID
162029169
PubChem CID
57415838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 57415838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3370898  LogD (pH = 7.4) 2.3370898 
Log P 2.3370898  Molar Refractivity 56.3244 cm3
Polarizability 22.481152 Å3 Polar Surface Area 52.08 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
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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