Basic information
- CAS
7272-58-4- Standard SMILES
CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2- InChIKey
VQLLFMATRGJDCH-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
- IUPAC
- ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
- English name
- 4,5,6,7-tetrahydro-3-methyl-4-oxo-indole-2-carboxylicaciethylester
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
7272-58-4ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylateBRN 04775424,5,6,7-Tetrahydro-3-methyl-4-oxo-indole-2-carboxylic acid ethyl esterINDOLE-2-CARBOXYLIC ACID, 4,5,6,7-TETRAHYDRO-3-METHYL-4-OXO-, ETHYL ESTERDTXSID902230245-22-06-00213 (Beilstein Handbook Reference)RefChem:790960DTXCID90145515819-467-4ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate3-METHYL-4-OXO-4,5,6,7-TETRAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
Show more names
4,5,6,7-tetrahydro-3-methyl-4-oxo-indole-2-carboxylicaciethylester1H-Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
F1754-0022Oprea1_794518SCHEMBL7052350HMS1719F13SMSSF-0042926HAA27258STK246715AKOS000118581
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 165 · 165-167 °C(Solv: ethanol (64-17-5))
- Boiling point
- 428.2 · 428.2±45.0 °C(Predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- pka
- 14.45 · 14.45±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers4 total
常州布克化工有限公司13606129753 13775119556 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
南通博苏医药科技有限公司0513-51005092 15962844273 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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