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Indole-3-carboxaldehyde structure
Indole-3-carboxaldehyde structure

Indole-3-carboxaldehyde

Iupac Name:1H-indole-3-carbaldehyde
CAS No.: 487-89-8
Molecular Weight:145.15798
Modify Date.: 2022-11-29 12:21
Introduction:

Indole-3-carboxaldehyde (3-Formylindole), a cabbage extract, is the product of the oxidative degradation of indole-3-acetic acid (IAA) by crude enzyme preparations from etiolated pea seedlings. Indole-3-carboxaldehyde (3-Formylindole) is a biochemical used to prepare analogs of the indole phytoalexin cyclobrassinin[1].


Solid


Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.

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1. Names and Identifiers
1.1 Name
Indole-3-carboxaldehyde
1.2 Synonyms

1H-Indol-3-yl carboxaldehyde 1H-Indole-3-aldehyde 1H-Indole-3-carbaldehyde 1H-Indole-3-carboxaldehyde 1H-Indole-3-methanal 3-Formyl-1H-indole 3-Formylindole 3-Indolylformaldehyde I3CA INDOL-3-ALDEHYDE INDOLE-3-ALDEHYDE INDOLE-3-CARBALDEHYDE INDOLE-3-CARBOXYALDEHYDE INDOLE-3-CARBOXYBENZALDEHYDE Indole-3-carboxylaldehyde Indole-3-formaldehyde INDOLYL-3-ALDEHYDE NSC 10118 β-Indolylaldehyde

1.3 CAS No.
487-89-8
1.4 CID
10256
1.5 EINECS(EC#)
207-665-8
1.6 Molecular Formula
C9H7NO (isomer)
1.7 Inchi
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
1.8 InChkey
OLNJUISKUQQNIM-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)C=O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)C=O
2. Properties
2.1 Density
1.278
2.1 Melting point
193-198℃
2.1 Boiling point
339.1 °C at 760 mmHg
2.1 Refractive index
1.4500 (estimate)
2.1 Flash Point
240℃
2.1 Precise Quality
145.05300
2.1 PSA
32.86000
2.1 logP
1.98040
2.1 Appearance
Off-white to beige-brown Crystalline Powder
2.2 Storage
Air Sensitive. Ambient temperatures.
2.3 Chemical Properties
off-white to beige-brown crystalline powder
2.4 Color/Form
Off-white to beige-brown
2.5 pKa
15.50±0.30(Predicted)
2.6 Water Solubility
Insoluble in water.
2.7 Stability
Has not been fully evaluated.
2.8 StorageTemp
Keep Cold
3. Use and Manufacturing
3.1 Definition
ChEBI: A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H315
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
4.1 WGK Germany
3
4.1 RTECS
NL5993600
4.1 Report

Reported in EPA TSCA Inventory.

4.2 Safety

Safety Information of 3-Formylindole (CAS No.487-89-8):
Hazard Codes:?IrritantXi
Safety Statements: 22-24/25?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: NL5993600
F: 9-23
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 29339990

4.3 Sensitive
Air Sensitive
4.4 Specification

? 3-Formylindole (CAS No.487-89-8), it also can be called Indol-3-carboxaldehyde ; Indole-3-aldehyde ; beta-Indolylaldehyde ; 1H-Indole-3-carboxaldehyde .
? Storage of 3-Formylindole (487-89-8): Store in a cool dry place. Keep container closed.

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 600mg/kg (600mg/kg) AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)"

BEHAVIORAL: ANTICONVULSANT

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Pharmaceutical Chemistry Journal Vol. 6, Pg. 33, 1972.

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

9. Other Information
9.0 Usage
Indole-3-carboxaldehyde is a biochemical used to prepare analogs of the indole phytoalexin cyclobrassinin with NR1R2 group. It was also used as the starting material for the synthesis of higher order indoles including isoindolo[2,1-a]indoles, aplysinopsins, and 4-substituted-tetrahydrobenz[cd]indoles.
9.1 Mesh Entry Terms
3-indolemethanal
9.2 Manufacturing Info
1H-Indole-3-carboxaldehyde: ACTIVE
10. Computational chemical data
  • Molecular Weight: 145.15798g/mol
  • Molecular Formula: C9H7NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 145.052763847
  • Monoisotopic Mass: 145.052763847
  • Complexity: 158
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 32.9
  • Heavy Atom Count: 11
  • 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjhngY8wPLJkACoAzx3xACCgCA1AiAI2aE4ZNgIIPrAlZGEIYhgkADIyccciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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