2-Amino-5-cyano-N,3-dimethylbenzamide

HCID 25157282

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 890707-29-6
標準SMILES: CNC(=O)c1cc(C#N)cc(C)c1N
InChIKey: UOCPQZOXOQZEGV-UHFFFAOYSA-N
分子式: C10H11N3O
平均分子量: 189.21 g/mol
単同位体質量: 189.09021197

名称と識別子

優先名称: 2-Amino-5-cyano-N,3-dimethylbenzamide
IUPAC: 2-amino-5-cyano-N,3-dimethylbenzamide
英語名: 2-AMino-5-cyano-N,3-diMethylbenzaMide
分子式: C10H11N3O
分子量: 189.21

名称と別名

2-Amino-5-cyano-N,3-dimethylbenzamide890707-29-6Benzamide, 2-amino-5-cyano-N,3-dimethyl-DTXSID90648915RefChem:464578DTXCID40599665619-946-6MFCD20690897SCHEMBL635493AKOS015999662AS-630982-Amino-5-cyano-N-methyl-3-methylbenzamide

名称をさらに表示

CS-0153124W12358QKB707292-amino-5-cyano-n,3-dimethyl-benzamideSY260548DB-323704F215779

データベース識別子

CAS: 890707-29-6
PubChem CID: 25157282
DTXSID: DTXSID90648915
EC Number: 619-946-6

物性

構造計算による物性

XLogP: 1.2
極性表面積: 78.9 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 268

実験および物理化学的性質

Physical DescriptionCBI

物理化学的性質

融点: 203 · 203 - 204°C
沸点: 359.2 · 359.2±42.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 14.57 · 14.57±0.46(Predicted)
外見: 個体
色: ペールベージュからベージュ
InChI: InChI=1S/C10H11N3O/c1-6-3-7(5-11)4-8(9(6)12)10(14)13-2/h3-4H,12H2,1-2H3,(H,13,14)
InChIKey: UOCPQZOXOQZEGV-UHFFFAOYSA-N
SMILES: C(NC)(=O)C1=CC(C#N)=CC(C)=C1N
EPAの化学物質情報: 2 · Benzamide, 2-amino-5-cyano-N,3-dimethyl- (890707-29-6)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Benzamide, 2-amino-5-cyano-N,3-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzamide, 2-amino-5-cyano-N,3-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 11-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/26859

Hazard Classes and CategoriesAcute Tox. 4 (100%)