Basic information
- CAS
66171-50-4- Standard SMILES
COC(=O)c1ccc(=O)[nH]c1- InChIKey
JTVVPKLHKMKWNN-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- Methyl 6-oxo-1,6-dihydropyridine-3-carboxylate
- IUPAC
- methyl 6-oxo-1H-pyridine-3-carboxylate
- English name
- METHYL 6-OXO-1,6-DIHYDRO-3-PYRIDINECARBOXYLATE
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
methyl 6-oxo-1,6-dihydropyridine-3-carboxylateRefChem:817445676-243-7methyl 6-hydroxynicotinate66171-50-46-hydroxynicotinic acid methyl ester6-Hydroxy-nicotinic acid methyl estermethyl 6-oxo-1,6-dihydro-3-pyridinecarboxylatemethyl 6-oxo-1H-pyridine-3-carboxylatemethyl 6-hydroxypyridine-3-carboxylateMFCD084360113-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-, methyl ester
Show more names
Nicorandil Impurity PMethyl6-hydroxynicotinate98%Methyl6-Hydroxynicotinate>Methyl 6-hydroxynicotinate 98%6-Hydroxynicotinate Methyl esterMethylpyridin-2-one-5-carboxylate5-METHOXYCARBONYL-2(1H)-PYRIDINONE
METHYL 2-HYDROXY-5-PYRIDINECARBOXYLATE6-OXO-1,6-DIHYDROPYRIDINE-3-CARBOXYLIC ACID METHYL ESTERMethyl 1,6-dihydro-6-oxopyridine-3-carboxylate6-Hydoxynicotinic Acid Methyl EsterCS-W005768methyl 6-hydroxy-3-pyridinecarboxylateNSC-78315Nicorandil Impurity 71
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 166 · 166-170°C
- Boiling point
- 342.4 · 342.4±42.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 9.99 · 9.99±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- InChI
- InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
- InChIKey
- JTVVPKLHKMKWNN-UHFFFAOYSA-N
- SMILES
- C1NC(=O)C=CC=1C(OC)=O
- CAS DataBase Reference
- 66171 · 66171-50-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (80%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
30 records
Compound notes
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