Mecarbinate
Basic information
- CAS
15574-49-9- Standard SMILES
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12- InChIKey
YTBNTDMBGXAOCG-UHFFFAOYSA-N- Molecular formula
- C13H15NO3
- Average molar mass
- 233.26 g/mol
- Monoisotopic mass
- 233.10519334
Overview
Mecarbinate is a small molecule drug. Mecarbinate has a monoisotopic molecular weight of 233.11 Da.
Names & identifiers
- Preferred name
- Mecarbinate
- IUPAC
- ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
- English name
- Mecarbinate
- Molecular formula
- C13H15NO3
- Molecular weight
- 233.26
Names & synonyms
Mecarbinate15574-49-9DimecarbineEthyl 5-hydroxy-1,2-dimethylindole-3-carboxylateDimekarbinMecarbinatoMecarbinatumDTXSID9046289Z927X3UJ2WDTXCID70262891,2-dimethyl-3-carbethoxy-5-hydroxyindoleRefChem:156194
Show more names
ba2676Ethyl 1ZERO/008629BAS 00381385ZINC00001652
605-026-1Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylateEthyl 1,2-dimethyl-5-hydroxyindole-3-carboxylate1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl esterMecarbinate [INN]MFCD004513735-Hydroxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl esterDimecarbin
Database identifiers
- CAS
15574-49-9- PubChem CID
- 616236
- DTXSID
DTXSID9046289- ChEMBL
CHEMBL1881106- UNII
- Z927X3UJ2W
- EC Number
- 605-026-1
- Nikkaji
- J8.567G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 210 to · 210.0 to 214.0 °C
- Boiling point
- 399.8 · 399.8±37.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 7.1 mg/mL · ≥ 7.1mg/mL in DMSO
- form
- powder to crystal
- pka
- 9.26 · 9.26±0.40(Predicted)
- color
- White to Orange to Green
- InChI
- InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
- InChIKey
- YTBNTDMBGXAOCG-UHFFFAOYSA-N
- SMILES
- N1(C)C2=C(C=C(O)C=C2)C(C(OCC)=O)=C1C
- CAS DataBase Reference
- 15574 · 15574-49-9(CAS DataBase Reference)
- FDA UNII
- 927 X3UJ2W · Z927X3UJ2W
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
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
This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate (EC: 605-026-1)
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- rtecs
- NL6003600
- hs_code
- 29339900
- Toxicity
- mouse,LD,intraperitoneal,> 10gm/kg (10000mg/kg),Toksikologicheskii Vestnik. Vol. (1), Pg. 29, 1994.
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesMecarbinate is a chemical intermediate of arbidol hydrochloride.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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