5-Methoxyindole-3-carboxaldehyde

Iupac Name：5-methoxy-1H-indole-3-carbaldehyde

Molecular Weight：175.187

Modify Date.: 2022-11-07 22:07

Introduction: reactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators 1 reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II reactant in preparation of imidazopyridines and imidazobenzothiazoles 2 reactant in preparation of fluorescent neuroactive probes for brain imaging 3 reactant in preparation of antibacterial agents 4 reactant in synthesis of antiandrogens. 5-Methoxyindole-3-carboxaldehydeSupplier View more+

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1. Names and Identifiers

1.1 Name: 5-Methoxyindole-3-carboxaldehyde
1.2 Synonyms: 1H-Indole-3-carboxaldehyde, 5-methoxy- 3-Formyl-5-methoxy-1H-indole 3-FORMYL-5-METHOXYINDOLE 5-METHOXY-1H-INDOLE-3-CARBALDEHYDE 5-METHOXY-1H-INDOLE-3-CARBOXALDEHYDE 5-METHOXY-3-FORMYLINDOLE 5-Methoxy-3-indolealdehyde 5-METHOXY-3-INDOLECARBALDEHYDE 5-METHOXY-3-INDOLECARBOXALDEHYDE 5-METHOXYINDOLE-3-CARBOXYALDEHYDE AKOS JY2083388 Indole-3-carboxaldehyde, 5-methoxy- NSC 521754

1.3 CAS No.: 10601-19-1

1.4 CID: 82758

1.5 EINECS(EC#): 234-220-5

1.6 Molecular Formula: C10H9NO2 (isomer)

1.7 Inchi: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3

1.8 InChkey: TUWARWGEOHQXCO-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC2=C(C=C1)NC=C2C=O

1.10 Isomers Smiles: COC1=CC2=C(C=C1)NC=C2C=O

2. Properties

2.1 Density: 1.273 g/cm₃

2.1 Melting point: 180-184℃

2.1 Boiling point: 375.2 °C at 760 mmHg

2.1 Refractive index: 1.679

2.1 Flash Point: 180.7 °C 1.273 g/cm3

2.1 Precise Quality: 175.06300

2.1 PSA: 42.09000

2.1 logP: 1.98900

2.1 Appearance: Light yellow crystals

2.2 Storage: Air Sensitive. Ambient temperatures.

2.3 Chemical Properties: yellowish to beige crystalline powder or needles

2.4 Color/Form: Yellow to beige

2.5 pKa: 15.21±0.30(Predicted)

2.6 Water Solubility: insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Usage: reactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators 1 reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II reactant in preparation of imidazopyridines and imidazobenzothiazoles 2 reactant in preparation of fluorescent neuroactive probes for brain imaging 3 reactant in preparation of antibacterial agents 4 reactant in synthesis of antiandrogens. 5-Methoxyindole-3-carboxaldehydeSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 WGK Germany: 3

4.1 Sensitive: Air Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

7. Computational chemical data

Molecular Weight: 175.187g/mol
Molecular Formula: C₁₀H₉NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 175.063328530
Monoisotopic Mass: 175.063328530
Complexity: 195
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 42.1
Heavy Atom Count: 13
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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzhngY+xvLJlACoAzx3xACCiCA1IiAI2aE+bNgMJvrEtZuEMahk0BHI6ce83PLOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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