1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid

HCID 2423787

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基本情報

CAS: 50907-17-0
標準SMILES: O=C(O)c1ccc2nnn(O)c2c1
InChIKey: CQLAMJKGAKHIOC-UHFFFAOYSA-N
分子式: C7H5N3O3
平均分子量: 179.13 g/mol
単同位体質量: 179.03309102

名称と識別子

優先名称: 1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid
IUPAC: 3-hydroxybenzotriazole-5-carboxylic acid

名称と別名

1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid50907-17-03-hydroxybenzotriazole-5-carboxylic Acid1-Hydroxy-1H-benzotriazole-6-carboxylic acidMLS000776526SCHEMBL2852713CHEMBL1866165CQLAMJKGAKHIOC-UHFFFAOYSA-NDTXSID401331202HMS2759N19ACA90717MFCD01101071

名称をさらに表示

AKOS0010587751-hydroxybenzotriazole-6-carboxylic acidSMR000371528ST110390DS-021812CS-0220964ST50988817EN300-07995

データベース識別子

CAS: 50907-17-0
PubChem CID: 2423787
DTXSID: DTXSID401331202
ChEMBL: CHEMBL1866165
EC Number: 182-639-6
Nikkaji: J2.126.696E

物性

構造計算による物性

XLogP: 0.7
極性表面積: 88.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 223

実験および物理化学的性質

Solubility12.3 [ug/mL] (The mean of the results at pH 7.4)

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.