N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid

HCID 615796

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34798-68-0
標準SMILES: Cc1cc(Nc2ccccc2C(=O)O)n(C)n1
InChIKey: YCWUYQQRIHWNLH-UHFFFAOYSA-N
分子式: C12H13N3O2
平均分子量: 231.25 g/mol
単同位体質量: 231.10077666

名称と識別子

優先名称: N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
IUPAC: 2-[(2,5-dimethylpyrazol-3-yl)amino]benzoic acid
英語名: 2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]Benzoic acid
分子式: C12H13N3O2
分子量: 231.25

名称と別名

N-(1,3-DIMETHYL-5-PYRAZOLYL)ANTHRANILIC ACIDRefChem:823378667-451-934798-68-02-((1,3-Dimethyl-1H-pyrazol-5-yl)amino)benzoic acid2-[(2,5-dimethylpyrazol-3-yl)amino]benzoic acid2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]benzoic acidN-[1,3-Dimethylpyrazo-5-yl]anthranilic acidOprea1_1690872-(1,3-dimethyl-1H-pyrazol-5-ylamino)benzoic acidSCHEMBL5253749DTXSID80346857

名称をさらに表示

Benzoic acid, 2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-

AKOS024323984BP-12007DA-06571N-(1,3-dimethyl-5-pyrazolyl)anthanilic acidN-(1,3-dimethyl-pyrazol-5-yl)anthranilic acidN-(1,3-dimethyl-pyrazol-5-yl) anthranilic acidN-(1,3-Dimethylpyrazol-5-yl)-anthranilic acid2-((1,3-Dimethyl-1H-pyrazol-5-yl)amino)benzoicacid

データベース識別子

CAS: 34798-68-0
PubChem CID: 615796
DTXSID: DTXSID80346857
EC Number: 667-451-9

物性

構造計算による物性

XLogP: 2.6
極性表面積: 67.2 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 285

物理化学的性質

沸点: 418.6 · 418.6±35.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3.57 · 3.57±0.36(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.