7-METHYLINDOLE-3-CARBOXALDEHYDE
- Iupac Name：7-methyl-1H-indole-3-carbaldehyde
- CAS No.: 4771-50-0
- Molecular Weight：159.188
- Modify Date.: 2022-10-26 09:34
- Introduction: Reactant for preparation of:• ;Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Antibacterial and antituberculosis agents2• ;Antiandrogens effective against androgen receptor mutants3• ;Anti-bovine viral diarrhea virus (BVDV) agents4• ;Receptor subtype 5 antagonists5• ;Glucocorticoid receptor ligands6• ;Necroptosis inhibitors7• ;Orally efficacious small-molecule sctivator of the insulin receptor8 7-METHYLINDOLE-3-CARBOXALDEHYDESupplier
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1. Names and Identifiers
- 1.1 Name
- 7-METHYLINDOLE-3-CARBOXALDEHYDE
- 1.2 Synonyms
1H-Indole-3-carboxaldehyde, 7-methyl- 1H-Indole-3-carboxaldehyde, 7-methyl- (9CI) 3-FORMYL-7-METHYLINDOLE 7-METHYL-1H-INDOLE-3-CARBALDEHYDE 7-METHYLINDOLE-3-ALDEHYDE 7-METHYLINDOLE-3-CARBOXALDEHYDE 7-Methylindole-3-carboxaldehyde in stock Factory 7-METHYLINDOLE-3-CARBOXYALDEHYDE 7-METHYLINDOLE7-METHYLINDOLE-3-CARBOXALDEHYDE MFCD00047170
- 1.3 CAS No.
- 4771-50-0
- 1.4 CID
- 260389
- 1.5 EINECS(EC#)
- 000-000-0
- 1.6 Molecular Formula
- C10H9NO (isomer)
- 1.7 Inchi
- InChI=1S/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3
- 1.8 InChkey
- KTUFZHVVJBHGKZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=C2C(=CC=C1)C(=CN2)C=O
- 1.10 Isomers Smiles
- CC1=C2C(=CC=C1)C(=CN2)C=O
2. Properties
- 2.1 Density
- 1.226
- 2.1 Melting point
- 206-208°C
- 2.1 Boiling point
- 341 °C at 760 mmHg
- 2.1 Refractive index
- 1.698
- 2.1 Flash Point
- 168 °C
- 2.1 Precise Quality
- 159.06800
- 2.1 PSA
- 32.86000
- 2.1 logP
- 2.28880
- 2.1 Appearance
- Pale yellow crystalline powder
- 2.2 Storage
- Keep Cold. Air Sensitive.
- 2.3 pKa
- 15.80±0.30(Predicted)
- 2.4 Water Solubility
- Soluble in warm ethanol (1% w/v)
- 2.5 StorageTemp
- −20°C
3. Use and Manufacturing
- 3.1 Usage
- Reactant for preparation of:• ;Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Antibacterial and antituberculosis agents2• ;Antiandrogens effective against androgen receptor mutants3• ;Anti-bovine viral diarrhea virus (BVDV) agents4• ;Receptor subtype 5 antagonists5• ;Glucocorticoid receptor ligands6• ;Necroptosis inhibitors7• ;Orally efficacious small-molecule sctivator of the insulin receptor8 7-METHYLINDOLE-3-CARBOXALDEHYDESupplier
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26;S36
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Note: Irritant
Hazard Codes: Xi.gif)
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
- 4.2 Sensitive
- Air Sensitive
- 4.3 Specification
-
7-Methylindole-3-carboxaldehyde (4771-50-0) also can be called for 3-Formyl-7-methylindole ; 7-methyl-1H-indole-3-carbaldehyde ; 1H-indole-3-carboxaldehyde, 7-methyl- ; 3-Carboxaldehyde, 7-methylindole- , is building blocks.The structure of 7-Methylindole-3-carboxaldehyde (4771-50-0) is:
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
4771-50-0Total: 5 Synthesis Route
8. Computational chemical data
- Molecular Weight: 159.188g/mol
- Molecular Formula: C10H9NO
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 159.068413911
- Monoisotopic Mass: 159.068413911
- Complexity: 181
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 32.9
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjhngY+wPLJkACoAzx3xACCgCA1ACAI2aEoRNgIIPrAlZGEIYhggADIyccciMCOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==
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