1-メチル-1H-ベンズイミダゾール-5-カルボン酸

1-Methyl-1H-benzimidazole-5-carboxylic acid

HCID 4913063

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基本情報

CAS: 53484-17-6
標準SMILES: Cn1cnc2cc(C(=O)O)ccc21
InChIKey: KAJLCBKTWRUQOI-UHFFFAOYSA-N
分子式: C9H8N2O2
平均分子量: 176.17 g/mol
単同位体質量: 176.0585775

名称と識別子

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

名称と別名

53484-17-61-Methyl-1H-benzimidazole-5-carboxylic acid1-methyl-1H-1,3-benzodiazole-5-carboxylic acidDTXSID20406742RefChem:433812DTXCID30357594834-729-81-methylbenzimidazole-5-carboxylic acid1-methyl-1H-benzo[d]imidazole-5-carboxylic acidMFCD06809665CHEMBL32873691-Methylbenzodiazole-5-carboxylic acid

名称をさらに表示

1-メチル-1H-ベンズイミダゾール-5-カルボン酸1‐メチル‐1H‐ベンズイミダゾール‐5‐カルボン酸1-メチル-1H-1,3-ベンズイミダゾール-5-カルボン酸5-Carboxy-1-methyl-1H-benzimidazole1-Methyl-1H-benzimidazole-5-carboxylicacid97%1-methyl-1H-benzo[d]imidazol-5-carboxylic acid1-Methyl-1H-benzimidazole-5-carboxylic acid 97%1H-Benzimidazole-5-carboxylicacid,1-methyl-(9CI)

1-Methyl-1H-1,3-benzimidazole-5-carboxylic acid1H-Benzimidazole-5-carboxylic acid, 1-methyl-SCHEMBL599310SCHEMBL5982464BDBM50017193SBB013682STK6675751-methylbenzimidazol-5-carboxylic acid

データベース識別子

CAS: 53484-17-6
PubChem CID: 4913063
DTXSID: DTXSID20406742
ChEMBL: CHEMBL3287369
EC Number: 834-729-8

物性

構造計算による物性

XLogP: 1
極性表面積: 55.1 Å²
水素結合供与体数: 1
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: 300 · >300(dec.)
沸点: 411.1 · 411.1±37.0 °C(Predicted)
比重(密度): 1.35 · 1.35±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.92 · 2.92±0.30(Predicted)
InChI: InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
InChIKey: KAJLCBKTWRUQOI-UHFFFAOYSA-N
SMILES: C1N(C)C2=CC=C(C(O)=O)C=C2N=1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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

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