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30386-01-7 molecular structure
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3-amino-1,2,3,4-tetrahydroquinazoline-2,4-dione

ChemBase ID: 121406
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)N
Canonical SMILES:
Nn1c(=O)[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
InChIKey:
NMGODFWGUBLTTA-UHFFFAOYSA-N

Cite this record

CBID:121406 http://www.chembase.cn/molecule-121406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,2,3,4-tetrahydroquinazoline-2,4-dione
IUPAC Traditional name
3-amino-1H-quinazoline-2,4-dione
Synonyms
3-aminoquinazoline-2,4(1H,3H)-dione
3-Amino-1H-quinazoline-2,4-dione
CAS Number
30386-01-7
MDL Number
MFCD00052598
PubChem SID
162215759
PubChem CID
968929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 968929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.944318  H Acceptors
H Donor LogD (pH = 5.5) 1.1003978 
LogD (pH = 7.4) 1.1003531  Log P 1.1004719 
Molar Refractivity 48.2602 cm3 Polarizability 16.949663 Å3
Polar Surface Area 75.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
297 - 299°C expand Show data source
Hydrophobicity(logP)
0.313 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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