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Home> Encyclopedia >Pharmaceutical Intermediates>Flavour & Fragrance>Organic Intermediate
5-Methoxyindole-3-carboxaldehyde structure
5-Methoxyindole-3-carboxaldehyde structure

5-Methoxyindole-3-carboxaldehyde

Iupac Name:5-methoxy-1H-indole-3-carbaldehyde
CAS No.: 10601-19-1
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+
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

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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