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91634-12-7 molecular structure
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2-ethenylquinazolin-4-ol

ChemBase ID: 12432
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(nc2O)C=C
Canonical SMILES:
C=Cc1nc2ccccc2c(n1)O
InChI:
InChI=1S/C10H8N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h2-6H,1H2,(H,11,12,13)
InChIKey:
VCHFWHQHIKFOIC-UHFFFAOYSA-N

Cite this record

CBID:12432 http://www.chembase.cn/molecule-12432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethenylquinazolin-4-ol
IUPAC Traditional name
2-ethenylquinazolin-4-ol
Synonyms
2-Vinyl-4-quinazolinol
CAS Number
91634-12-7
MDL Number
MFCD04037877
PubChem SID
160975739
PubChem CID
3801471

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
009820 external link Add to cart Please log in.
Data Source Data ID
PubChem 3801471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.97813  H Acceptors
H Donor LogD (pH = 5.5) 3.189367 
LogD (pH = 7.4) 3.1893742  Log P 3.1893754 
Molar Refractivity 50.367 cm3 Polarizability 20.20631 Å3
Polar Surface Area 46.01 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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