1-メチル-1H-インダゾール-3-カルボン酸メチル

Methyl 1-methyl-1H-indazole-3-carboxylate

HCID 13900574CAS 109216-60-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1nn(C)c2ccccc12
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
分子式: C10H10N2O2
平均分子量: 190.2 g/mol
単同位体質量: 190.07422756

名称と識別子

優先名称: Methyl 1-methyl-1H-indazole-3-carboxylate
IUPAC: methyl 1-methylindazole-3-carboxylate
現地名: 1-メチル-1H-インダゾール-3-カルボン酸メチル
英語名: Methyl 1-methyl-3-indazolecarboxylate
分子式: C10H10N2O2
分子量: 190.2

名称と別名

Methyl 1-methyl-1H-indazole-3-carboxylate109216-60-6DTXSID80552092RefChem:353355DTXCID80502875methyl 1-methylindazole-3-carboxylateMFCD03840643METHYL 1-METHYL-3-INDAZOLECARBOXYLATE1-METHYL-INDAZOLE-3-CARBOXYLIC METHYL ESTER1H-INDAZOLE-3-CARBOXYLIC ACID, 1-METHYL-, METHYL ESTERGranisetron Impurity 25Methyl-d3 1-Methyl-d3-1H-indazole-3-carboxylate

名称をさらに表示

1-メチル-1H-インダゾール-3-カルボン酸メチル1-メチル-3-インダゾールカルボン酸メチルIndisetron Impurity 10Methyl 1-methylindozole-3-carboxylateMETHYL-N-METHYL-INDOZOLE-3-CARBOXYLATEMETHYL-N-METHYL-INDAZOLE-3-CARBOXYLATEMethyl 1-methyl-1H-indazol-3-carboxylatemethyl 1-methyl-1H-indazole-3-carboxylate - [M9330]

SCHEMBL1563104SCHEMBL31302274MTCWFNXKOCOIJV-UHFFFAOYSA-N1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTERJEA21660Methyl-1-methylindazole-3-carboxylateAKOS006276726AB16482

データベース識別子

CAS: 109216-60-6
PubChem CID: 13900574
DTXSID: DTXSID80552092
EC Number: 995-373-8

物性

構造計算による物性

XLogP: 1.8
極性表面積: 44.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 75 · 75-77 °C(Solv: benzene (71-43-2))
沸点: 313.1 · 313.1±15.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): -0.9 · -0.90±0.50(Predicted)
色: White to Off-White
InChI: InChI=1S/C10H10N2O2/c1-12-8-6-4-3-5-7(8)9(11-12)10(13)14-2/h3-6H,1-2H3
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(OC)=O)=N1

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)

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