CAS 15574-49-9|ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate|Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate|ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate|Mecarbinate|Mecarbinate|Dime...

General Information

Structure

Molecular Formula

C₁₃H₁₅NO₃

Molecular Mass

233.2631

Exact Mass

233.10519335

Charge

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

Canonic Smiles

Cc1c(C(=O)OCC)c2c(n1C)ccc(c2)O

Isomeric Smiles

c1(c(n(c2c1cc(cc2)O)C)C)C(=O)OCC

Calculated Properties

JChem

Acid pKa

9.491993

H Acceptors

H Donor

LogD (pH = 5.5)

2.551921

LogD (pH = 7.4)

2.548487

Log P

2.5519648

Molar Refractivity

65.9457

Polarizability

25.926277

Polar Surface Area

51.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

Synonyms

Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylateMecarbinateMecarbinateDimecarbine5-Hydroxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester

IUPAC name

ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Physical Property

Partition Coefficient

2.931

Hydrophobicity(logP)

3.448

211 - 213°C

Product Information

95+%

95%

Antihypertensive agent

Free Base

Pharmacology Properties

Serotonin release regulator

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

From Data Sources

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 152A, (nmr)

• Kucklaender, U., Tetrahedron, 1972, 28, 5251, (synth)

• Macor, J.E. et al., Tet. Lett., 1989, 30, 2509, (synth)

• Bell, M.R. et al., J. Med. Chem., 1967, 10, 264, (synth, bibl)

• Fr. Pat., 1967, M5142, (synth, pharmacol)

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 676C, (ir)

References

Bioactivity

PubChem BioAssay

Bioactivity

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

References

PubChem Literature

From Data Sources

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 152A, (nmr)

• Kucklaender, U., Tetrahedron, 1972, 28, 5251, (synth)

• Macor, J.E. et al., Tet. Lett., 1989, 30, 2509, (synth)

• Bell, M.R. et al., J. Med. Chem., 1967, 10, 264, (synth, bibl)

• Fr. Pat., 1967, M5142, (synth, pharmacol)

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 676C, (ir)

Bioactivity

PubChem BioAssay

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Physical Property

Partition Coefficient

2.931

Hydrophobicity(logP)

3.448

211 - 213°C

Product Information

95+%

95%

Antihypertensive agent

Free Base

Pharmacology Properties

Serotonin release regulator

Others

Names and Identifiers

IUPAC Traditional name

ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

Synonyms

Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylateMecarbinateMecarbinateDimecarbine5-Hydroxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester

IUPAC name

ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

Molecule

ID:15877