Home > Compound List > Compound details
1196154-05-8 molecular structure
click picture or here to close

ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

ChemBase ID: 814103
Molecular Formular: C11H11ClN2O3
Molecular Mass: 254.66964
Monoisotopic Mass: 254.0458199
SMILES and InChIs

SMILES:
C1(=O)CCc2nc(nc(c2C1)C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)c1nc(Cl)nc2c1CC(=O)CC2
InChI:
InChI=1S/C11H11ClN2O3/c1-2-17-10(16)9-7-5-6(15)3-4-8(7)13-11(12)14-9/h2-5H2,1H3
InChIKey:
XAHBNKITTDPZFI-UHFFFAOYSA-N

Cite this record

CBID:814103 http://www.chembase.cn/molecule-814103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
IUPAC Traditional name
ethyl 2-chloro-6-oxo-7,8-dihydro-5H-quinazoline-4-carboxylate
Synonyms
ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
CAS Number
1196154-05-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36245 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36245 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.103055  H Acceptors
H Donor LogD (pH = 5.5) 1.6513724 
LogD (pH = 7.4) 1.6512876  Log P 1.6513735 
Molar Refractivity 62.3226 cm3 Polarizability 23.64223 Å3
Polar Surface Area 69.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle