4,6-ジクロロピリダジン-3-カルボン酸メチル

Methyl 4,6-dichloropyridazine-3-carboxylate

HCID 17848322

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 372118-01-9
標準SMILES: COC(=O)c1nnc(Cl)cc1Cl
InChIKey: MZEVRGMQXLNKEZ-UHFFFAOYSA-N
分子式: C6H4Cl2N2O2
平均分子量: 207.01 g/mol
単同位体質量: 205.9649828

名称と識別子

優先名称: Methyl 4,6-dichloropyridazine-3-carboxylate
IUPAC: methyl 4,6-dichloropyridazine-3-carboxylate
現地名: 4,6-ジクロロピリダジン-3-カルボン酸メチル
英語名: Methyl 4,6-dichloropyridazine-3-carboxylate
分子式: C6H4Cl2N2O2
分子量: 207.01

名称と別名

Methyl 4,6-dichloropyridazine-3-carboxylate372118-01-93-PYRIDAZINECARBOXYLIC ACID, 4,6-DICHLORO-, METHYL ESTERDTXSID30591259RefChem:815699DTXCID70542023810-083-2MFCD099536124,6-DICHLORO-PYRIDAZINE-3-CARBOXYLIC ACID METHYL ESTER3-methoxycarbonyl-4,6-dichloropyridazineSCHEMBL13437784,6-dichloropyridazine-3-carboxylic acid methyl ester

名称をさらに表示

4,6-ジクロロピリダジン-3-カルボン酸メチルDeucravacitinib intermediate4,6-Dichloro-4-(methoxycarbonyl)pyridazineMETHYL 4,6-DICHLOROPYRIDAZINE-3-CARBOXYLATMethyl 4,6-dichloro-3-pyridazinecarboxylate4,6-dichloropyridazine-3-carboxylate MethylMethyl4,6-dichloropyridazine-3-carboxylate,97%6-dichloro-pyridazine-3-carboxylic acid methyl ester4,6-dichloropyridazin-3-carboxylic acid methyl ester

43BS5MJY3LSCHEMBL29922648MZEVRGMQXLNKEZ-UHFFFAOYSA-NAKOS015919938AB55529CS-W008919AC-27270DA-32532

データベース識別子

CAS: 372118-01-9
PubChem CID: 17848322
DTXSID: DTXSID30591259
UNII: 43BS5MJY3L
EC Number: 810-083-2

物性

構造計算による物性

XLogP: 1.6
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 179

物理化学的性質

沸点: 345.2 · 345.2±37.0 °C(Predicted)
比重(密度): 1.503 · 1.503±0.06 g/cm3(Predicted)
屈折率: 1.552 · 1.552
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: DMSO (Slightly), Methanol (Very Slightly)
酸解離定数(Pka): -2.3 · -2.30±0.10(Predicted)
外見: powder
色: Light beige/light brown crystalline
InChI: InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-3(7)2-4(8)9-10-5/h2H,1H3
InChIKey: MZEVRGMQXLNKEZ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NN=C(Cl)C=C1Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (20%)

安全データ

hs_code: 2933998090

化学と産業

応用分野

使用Methyl 4,6-dichloropyridazine-3-carboxylate is an organic intermediate commonly used in laboratory research and development as a raw material for organic synthesis.