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607-19-2 molecular structure
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3-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

ChemBase ID: 120178
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)C
Canonical SMILES:
Cn1c(=O)[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKey:
LFGZKCYBINPOTA-UHFFFAOYSA-N

Cite this record

CBID:120178 http://www.chembase.cn/molecule-120178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
IUPAC Traditional name
3-methyl-1H-quinazoline-2,4-dione
Synonyms
3-methylquinazoline-2,4(1H,3H)-dione
CAS Number
607-19-2
MDL Number
MFCD01534101
PubChem SID
162214531
PubChem CID
344385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 344385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.44551  H Acceptors
H Donor LogD (pH = 5.5) 1.6206232 
LogD (pH = 7.4) 1.6205865  Log P 1.6206236 
Molar Refractivity 48.6728 cm3 Polarizability 17.344591 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
242 - 244°C expand Show data source
Hydrophobicity(logP)
1.384 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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