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164771

Sigma-Aldrich

3-Aminobenzonitrile

99%

Synonym(s):

3-Cyanoaniline

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About This Item

Linear Formula:
H2NC6H4CN
CAS Number:
2237-30-1
Molecular Weight:
118.14
Beilstein:
636498
EC Number:
218-800-5
MDL number:
MFCD00007756
UNSPSC Code:
12352100
PubChem Substance ID:
24850100
NACRES:
NA.22

Assay

99%

form

solid

mp

48-53 °C (lit.)

SMILES string

Nc1cccc(c1)C#N

InChI

1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

InChI key

NJXPYZHXZZCTNI-UHFFFAOYSA-N

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General description

3-Aminobenzonitrile on condensation reaction with 4-isothiocyanato-4-methyl pentane-2-one gives condensed monocyclic pyrimidine derivatives.

Application

3-Aminobenzonitrile was used in the synthesis of series of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles. It was also used in the preparation of highly substituted γ-lactam analogues of a thiazolidinone follicle stimulating hormone receptor agonist.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302 + H312 + H332,H317

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Skin Sens. 1

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

233.6 °F - closed cup

Flash Point(C)

112 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

164771-5G:4548173108834
164771-1KG:
164771-25G:4548173108827
164771-VAR:
164771-BULK:

Certificates of Analysis (COA)

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Cheng Hua Jin et al.
European journal of medicinal chemistry, 46(9), 3917-3925 (2011-06-24)
A series of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles 14a-d, 15a-d, 17a, 17b, 18a-d, 19a, and 19b has been synthesized and evaluated for their ALK5 inhibitory activity in an enzyme assay and in a cell-based luciferase reporter assay. The 2-[3-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-pyrazol-1-yl]-N-phenylethanethioamide (18a) inhibited ALK5 phosphorylation with
Sham M Sondhi et al.
Bioorganic & medicinal chemistry, 13(22), 6158-6166 (2005-08-24)
3-Aminobenzonitrile and 2-amino-4-phenyl thiazole on condensation with 4-isothiocyanato-4-methyl pentane-2-one gave condensed monocyclic pyrimidine derivatives 1 and 2, 3, respectively. Condensation of 3-aminopropyl imidazole with 3-isothiocyantobutanal gave condensed monocyclic pyrimidine derivative 4. Bicyclic pyrimidine derivatives 5a and 5b have been synthesized
Jeffrey C Pelletier et al.
Bioorganic & medicinal chemistry, 13(21), 5986-5995 (2005-08-16)
An unusual combination of Weinreb amidation and Mitsunobu lactam formation was used to prepare highly substituted gamma-lactam analogues of a thiazolidinone follicle stimulating hormone receptor agonist. The analogue synthesis was stereoselective and the final products were chemically stable. Biological properties

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