3-Cyanoindole - CAS 5457-28-3

Catalog:	BB028722
Product Name:	3-Cyanoindole
CAS:	5457-28-3
Synonyms:	1H-indole-3-carbonitrile

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1H-indole-3-carbonitrile
Description:	3-Cyanoindole (CAS# 5457-28-3) is a compound useful in organic synthesis.
Molecular Weight:	142.16
Molecular Formula:	C9H6N2
Canonical SMILES:	C1=CC=C2C(=C1)C(=CN2)C#N
InChI:	InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
InChI Key:	CHIFTAQVXHNVRW-UHFFFAOYSA-N
Boiling Point:	350 °C at 760 mmHg
Melting Point:	177-181 °C
Purity:	98 %
Density:	1.24 g/cm³
Appearance:	Brown-grey to brown crystalline powder
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00022717
LogP:	2.03958

Publication Number	Title	Priority Date
CN-113121542-A	5, 10-indolino [3,2-b ] indole derivative and synthesis method and application thereof	20210413
CN-112225685-A	3-cyanoindole compound, preparation method and application thereof	20200915
CN-111822047-A	Method for synthesizing indole derivatives by magnetic mesoporous polymeric ionic liquid supported catalysis	20200717
CN-111635334-A	Method for generating nitrile by catalyzing primary amine acceptor-free dehydrogenation through Ru complex	20200713
CN-111704558-A	Method for preparing phenyl-2- (2' -cyanophenyl) acetylene compounds by palladium catalysis	20200622

PMID	Publication Date	Title	Journal
21726069	20110811	Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators	Journal of medicinal chemistry
21251232	20110301	Synthesis of novel indolyl-1,2,4-triazoles as potent and selective anticancer agents	Chemical biology & drug design
16483769	20060501	Low molecular weight indole fragments as IMPDH inhibitors	Bioorganic & medicinal chemistry letters
16483773	20060501	Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships	Bioorganic & medicinal chemistry letters
14505670	20031020	3-cyanoindole-based inhibitors of inosine monophosphate dehydrogenase: synthesis and initial structure-activity relationships	Bioorganic & medicinal chemistry letters

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Related Functional Groups

Indoles

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[2642-37-7]
Indoxyl sulfate potassium salt
[467458-46-4]
Ethyl 3-formyl-1H-indole-5-carboxylate
[927181-98-4]
Ethyl 3-formyl-1H-indole-7-carboxylate
[84639-06-5]
Ethyl 7-(benzyloxy)-1H-indole-2-carboxylate
[879-37-8]
Indole-3-acetamide

Nitrogen Compounds

[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.053098200
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	142.053098200
Rotatable Bond Count:	0
Topological Polar Surface Area:	39.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3