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Indole-3-carboxaldehyde

Indole-3-carboxaldehyde structure

CAS No:
487-89-8
Formula:
C9H7NO
Chemical Name:
Indole-3-carboxaldehyde
Synonyms:
1H-Indole-3-carboxaldehyde;Indole-3-carboxaldehyde;Indole-3-aldehyde;Indole-3-carbaldehyde;β-Indolylaldehyde;3-Formylindole;3-Formyl-1H-indole;NSC 10118;1H-Indole-3-aldehyde;1H-Indole-3-carbaldehyde;3-Indolylformaldehyde;1H-Indole-3-methanal;Indole-3-carboxylaldehyde;Indole-3-formaldehyde;1H-Indol-3-yl carboxaldehyde;246045-99-8
Categories:
Organic Chemistry > Aldehydes

Description

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Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group.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.

Indole-3-carboxaldehyde Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

BRN：

114117

EC Number：

207-665-8

UNII：

7FN04C32UO

NSC Number：

10118

DSSTox ID：

DTXSID5060069

HScode：

29339990

Characteristics

PSA：

32.9

XLogP3：

1.7

Appearance：

Off-white to beige-brown Crystalline Powder

Density：

1.3±0.1 g/cm3

Melting Point：

196.5 °C

Boiling Point：

339.1ºC at 760 mmHg

Flash Point：

240 °C

Refractive Index：

1.729

Water Solubility：

Insoluble in water.

Storage Conditions：

Keep Cold

Vapor Pressure：

9.42E-05mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

22-24/25

RTECS Number：

NL5993600

Marks：

Hazard note：

Irritant/Keep Cold

Stability/Shelf Life：

Has not been fully evaluated.

Precautionary statement(s)：

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

Hazard Statements：

H315

Drug Information

MeSH Entry Terms：

3-indolemethanal

Indole-3-carboxaldehyde Use and Manufacturing

Uses

Pharmaceutical intermediates; starting materials for the synthesis of higher-order indoles, including isoindolo[2,1-a]indoles, aplysinopsins and 4-substituted tetrahydrobenz[cd]indoles

Manufacturing Info：

1H-Indole-3-carboxaldehyde: ACTIVE

Computed Properties

Molecular Weight:145.16
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:145.052763847
Monoisotopic Mass:145.052763847
Topological Polar Surface Area:32.9
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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