Basic information
- CAS
7598-91-6- Standard SMILES
CCOC(=O)c1c(C)[nH]c2ccc(O)cc12- InChIKey
BSNHKSUAAMJXBB-UHFFFAOYSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- 1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl ester
- IUPAC
- ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
- English name
- ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
7598-91-6Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylateEthyl 5-hydroxy-2-methylindole-3-carboxylate2-Methyl-3-carbethoxy-5-hydroxyindole1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl esterNV7P3AB9BM5-Hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl esterEINECS 231-507-7NSC 405600NSC-405600DTXSID402268833-ETHOXYCARBONYL-5-HYDROXY-2-METHYLINDOLE
Show more names
MadumycinMecarbinMadumitsinMLS000052950BAS 00793700SMR000068907ZINC00034675A0258/0011669Oprea1_574903
3-(ETHOXYCARBONYL)-2-METHYL-5-HYDROXYINDOLEINDOLE-3-CARBOXYLIC ACID, 5-HYDROXY-2-METHYL-, ETHYL ESTERRefChem:438728DTXCID70149374231-507-7MFCD00044575Arbidol Impurity 125-Hydroxy-2-methylindole-3-carboxylic acid ethyl ester
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 205 · 205-208 °C (lit.)
- Boiling point
- 360.05 °C · 360.05°C (rough estimate)
- Density
- 1.1825 · 1.1825 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- color
- Off-white to pink
- InChI
- 1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
- InChIKey
- BSNHKSUAAMJXBB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c(C)[nH]c2ccc(O)cc12
- CAS DataBase Reference
- 7598 · 7598-91-6
- FDA UNII
- 7 P3AB9BM · NV7P3AB9BM
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 (50%): 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 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339980
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 5-Hydroxy-2-methyl-1H-indole-3-carboxylate is useful for preparation and study of hypoxia-selective cytotoxicity of indolequinone antitumor agents.
UsesReactant for preparation of:Potential anti-inflammatory and analgesic agentsHistamine-3 receptor inverse agonists for the treatment of obesityTubulin Polymerization Inhibitors4,7-dioxoindole-3-methyl prodrugsAntagonists at M4 muscarinic receptors
Upstream & downstream products
Downstream products
Suppliers70 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Related reactions
3 records
Compound notes
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