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31374-18-2 molecular structure
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7-chloro-1,4-dihydroquinazolin-4-one

ChemBase ID: 293595
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
c1c(Cl)ccc2c1[nH]cnc2=O
Canonical SMILES:
Clc1ccc2c(c1)[nH]cnc2=O
InChI:
InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
InChIKey:
PMLONMIODRHERC-UHFFFAOYSA-N

Cite this record

CBID:293595 http://www.chembase.cn/molecule-293595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-1,4-dihydroquinazolin-4-one
IUPAC Traditional name
7-chloro-1H-quinazolin-4-one
Synonyms
7-Chloro-4-hydroxyquinazoline
CAS Number
31374-18-2
MDL Number
MFCD00115130
PubChem SID
180679126
PubChem CID
239202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33168 Please log in.
Data Source Data ID
PubChem 239202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.343652  H Acceptors
H Donor LogD (pH = 5.5) 1.8458055 
LogD (pH = 7.4) 1.8020251  Log P 1.8463973 
Molar Refractivity 47.2708 cm3 Polarizability 17.10579 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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