CAS 42831-50-5 5-Methylisoxazole-4-carboxylic acid (HCID 1425240)

基本情報

CAS: 42831-50-5
標準SMILES: Cc1oncc1C(=O)O
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
分子式: C5H5NO3
平均分子量: 127.1 g/mol
単同位体質量: 127.02694302

名称と識別子

優先名称: 5-Methylisoxazole-4-carboxylic acid
IUPAC: 5-methyl-1,2-oxazole-4-carboxylic acid
現地名: 5-メチルイソオキサゾール-4-カルボン酸
英語名: 5-Methyl-4-isoxazolecarboxylic acid
分子式: C5H5NO3
分子量: 127.1

名称と別名

5-Methylisoxazole-4-carboxylic acid42831-50-5Leflunomide Impurity DBL2Q213Q2M4-Isoxazolecarboxylic acid, 5-methyl-Leflunomide impurity D [EP]DTXSID20195503EC 700-400-1LEFLUNOMIDE IMPURITY D [EP IMPURITY]LEFLUNOMIDE IMPURITY D (EP IMPURITY)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-(USP)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-[USP]

名称をさらに表示

5-メチルイソオキサゾール-4-カルボン酸5-メチル-4-イソオキサゾールカルボン酸5-メチル-1,2-オキサゾール-4-カルボン酸TIMTEC-BB SBB005909Lefluonamide Impurity DLeflunomide impurities1343Methylisoxazole-4-carboxylic5-Methyl-4-isoxazolecarboxyl5-METHYLISOXAZOLE-4-CARBOXYLIC5-methylisoxazole-4-formic acid

LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-(USP IMPURITY)LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-[USP IMPURITY]RefChem:537293DTXCID90117994700-400-15-Methyl-4-isoxazolecarboxylic acid5-methyl-1,2-oxazole-4-carboxylic acidLeflunomide EP Impurity D

データベース識別子

CAS: 42831-50-5
PubChem CID: 1425240
DTXSID: DTXSID20195503
ChEMBL: CHEMBL1213609
UNII: BL2Q213Q2M
EC Number: 700-400-1
Nikkaji: J396.793J

物性

構造計算による物性

XLogP: 0.3
極性表面積: 63.3 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 125

物理化学的性質

融点: 144 · 144-148 °C(lit.)
沸点: 308.3 · 308.3±22.0 °C(Predicted)
比重(密度): 1.348 · 1.348±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 2.85 · 2.85±0.25(Predicted)
色: 白色～薄茶色
BRN: 116000 · 116000
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
SMILES: Cc1oncc1C(O)=O
CAS データベース: 42831 · 42831-50-5(CAS DataBase Reference)

化学的性質

化学的特性Cream to brown Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 13 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.