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5368-37-6 molecular structure
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3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

ChemBase ID: 120237
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
c1(=O)[nH]c(nc2c1cccc2)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChI:
InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
InChIKey:
HYSISEGNFBAVMJ-UHFFFAOYSA-N

Cite this record

CBID:120237 http://www.chembase.cn/molecule-120237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
IUPAC Traditional name
3-(4-oxo-3H-quinazolin-2-yl)propanoic acid
Synonyms
3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid
CAS Number
5368-37-6
MDL Number
MFCD03955531
PubChem SID
162214590
PubChem CID
317913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 317913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7864678  H Acceptors
H Donor LogD (pH = 5.5) -1.1847506 
LogD (pH = 7.4) -2.7000754  Log P 0.2697941 
Molar Refractivity 58.2832 cm3 Polarizability 21.080849 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
Hydrophobicity(logP)
0.066 expand Show data source
Purity
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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