2-メチル-1H-ベンズイミダゾール-5-カルボン酸

2-methyl-1H-benzimidazole-5-carboxylic acid

HCID 1132609

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 709-19-3
標準SMILES: Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
分子式: C9H8N2O2
平均分子量: 176.175 g/mol
単同位体質量: 176.0585775

名称と識別子

優先名称: 2-methyl-1H-benzimidazole-5-carboxylic acid
IUPAC: 2-Methyl-1H-benzimidazole-6-carboxylic acid
現地名: 2-メチル-1H-ベンズイミダゾール-5-カルボン酸
英語名: 2-Methylbenzimidazole-5-carboxylic acid
分子式: C9H8N2O2
分子量: 176.17

名称と別名

2-メチル-1H-ベンズイミダゾール-5-カルボン酸2‐メチル‐1H‐ベンズイミダゾール‐5‐カルボン酸2-メチル-3H-ベンゾイミダゾール-5-カルボン酸2-methyl-1H-benzo[d]imidazole-6-carboxylic acid-1h-benzimidazoLBUTTPARK 81\09-95ZERENEX E/6026524TIMTEC-BB SBB0054502-METHYLBENZIMIDAZOLE-6-CARBOXYLIC ACID2-METHYLBENZIMIDAZOLE-5-CARBOXYLIC ACID2-methyl-1H-benzimidazole-6-carboxylate2-Methyl-5-benzimidazolecarboxylic acid.

名称をさらに表示

2-Methyl-3H-benzimidazole-5-carboxylic acid

データベース識別子

CAS: 709-19-3
PubChem CID: 1132609
DTXSID: DTXSID30360609
ChEMBL: CHEMBL482642
ChEBI: CHEBI:228515
EC Number: 640-758-5
Nikkaji: J2.218.906I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 66 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: 13
形式電荷: 0
複雑度: 220

物理化学的性質

融点: 301 · 301-302 °C(Solv: water (7732-18-5))
沸点: 307.77 °C · 307.77°C (rough estimate)
比重(密度): 1.2662 · 1.2662 (rough estimate)
屈折率: 1.557 · 1.5570 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 粉
酸解離定数(Pka): 3.13 · 3.13±0.30(Predicted)
色: オフホワイトまたはライトグレーからライラック
CAS データベース: 709 · 709-19-3(CAS DataBase Reference)

化学的性質

化学的特性Light grey crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.