Basic information
- CAS
4786-52-1- Standard SMILES
CCOC(=O)c1cnc[nH]c1=O- InChIKey
PLMIZYMXBHSARX-UHFFFAOYSA-N- Molecular formula
- C7H8N2O3
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.05349212
Names & identifiers
- Preferred name
- 6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
- IUPAC
- ethyl 6-oxo-1H-pyrimidine-5-carboxylate
- English name
- Ethyl 4-hydroxypyrimidine-5-carboxylate
- Molecular formula
- C7H8N2O3
- Molecular weight
- 168.15
Names & synonyms
6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl esterRefChem:544207838-072-8ethyl 4-hydroxypyrimidine-5-carboxylate4786-52-171133-20-5ethyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid, 4-hydroxy-, ethyl esterEthyl 4-hydroxy-5-pyrimidinecarboxylateethyl 6-oxo-1H-pyrimidine-5-carboxylateMFCD002350345-Pyrimidinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester
Show more names
7-chloroisoquinolin-1(2H)-one4-hydroxy-5-pyrimidinecarboxylicaciethylesterEthyl 1,4-dihydro-4-oxo-5-pyrimidinecarboxylate6-Hydroxypyrimidine-5-carboxylic acid ethyl ester6-keto-1H-pyrimidine-5-carboxylic acid ethyl esterEthyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate LR4-HYDROXY-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
MFCD00194922Ethyl 6-oxo-1,6-dihydro-pyrimidine-5-carboxylateMLS002693643WLN: T6N CNJ DQ EVO2F1967-1633ethyl pyrimidin-6(1h)-one-5-carboxylate5-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo-, ethyl esterNSC 69216
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 185 · 185-186 °C
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 7.7 · 7.70±0.40(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
- InChIKey
- PLMIZYMXBHSARX-UHFFFAOYSA-N
- SMILES
- C1NC(=O)C(C(OCC)=O)=CN=1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- HazardClass
- IRRITANT
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H335-H302-H315-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses7-Chloroisoquinolin-1(2H)-one acts as a reagent for the preparation, SAR of methoxyisoquinoline derivative and discovery of asunaprevir (BMS-650032), an orally efficacious NS3 protease inhibitor for the treatment of hepatitis C virus infection. Synthesis and pharmacological evaluation of a series of 1,2-dihydro-1-[(5-methyl-1-imidazol-4-yl)methyl]-2-oxopyridine 5-HT3 antagonists.
Suppliers100 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
南部县诚信科技有限公司
Related reactions
11 records
Compound notes
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