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313535-84-1 molecular structure
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methyl 4-hydroxyquinazoline-7-carboxylate

ChemBase ID: 76040
Molecular Formular: C10H8N2O3
Molecular Mass: 204.18212
Monoisotopic Mass: 204.05349213
SMILES and InChIs

SMILES:
n1cnc(c2ccc(cc12)C(=O)OC)O
Canonical SMILES:
COC(=O)c1ccc2c(c1)ncnc2O
InChI:
InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5H,1H3,(H,11,12,13)
InChIKey:
RUSVJCCYUALGPZ-UHFFFAOYSA-N

Cite this record

CBID:76040 http://www.chembase.cn/molecule-76040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxyquinazoline-7-carboxylate
IUPAC Traditional name
methyl 4-hydroxyquinazoline-7-carboxylate
Synonyms
4-Hydroxy-7-(methoxycarbonyl)quinazoline
Methyl 4-hydroxyquinazoline-7-carboxylate 97%
CAS Number
313535-84-1
MDL Number
MFCD00681283
PubChem SID
162040958
PubChem CID
3981182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR12426 external link Add to cart Please log in.
Data Source Data ID
PubChem 3981182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.050535  H Acceptors
H Donor LogD (pH = 5.5) 1.7194309 
LogD (pH = 7.4) 1.7194307  Log P 1.7194318 
Molar Refractivity 53.1202 cm3 Polarizability 21.09006 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
252.5-254.5°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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