Dimethyl(2-oxo-4-phenylbutyl)phosphonate

HCID 2733973

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基本情報

CAS: 41162-19-0
標準SMILES: COP(=O)(CC(=O)CCc1ccccc1)OC
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
分子式: C12H17O4P
平均分子量: 256.23 g/mol
単同位体質量: 256.08644565

名称と識別子

優先名称: Dimethyl(2-oxo-4-phenylbutyl)phosphonate
IUPAC: 1-dimethoxyphosphoryl-4-phenylbutan-2-one
英語名: Dimethyl (2-oxo-4-phenylbutyl)phosphonate
分子式: C12H17O4P
分子量: 256.23

名称と別名

Dimethyl(2-oxo-4-phenylbutyl)phosphonateRefChem:588389682-093-3Dimethyl (2-oxo-4-phenylbutyl)phosphonate41162-19-0Dimethyl 2-Oxo-4-phenylbutylphosphonate1-dimethoxyphosphoryl-4-phenylbutan-2-oneMFCD02093040Bimatoprost Impurity MPhosphonic acid, (2-oxo-4-phenylbutyl)-, dimethyl esterPhosphonic acid, P-(2-oxo-4-phenylbutyl)-, dimethyl ester1-dimethoxyphosphoryl-4-phenyl-butan-2-one

名称をさらに表示

Bemeprost impurity 12Bimatoprost Impurity 12Bimatoprost intermediatasLatanoprost intermediatesDiMethyl (2-Oxo-4-phenybutyl)phospateDimethyl (2-oxo-4-Phenyl butyl)PhosphateDIMETHYL-[4-PHENYL-2-OXOBUTYL]PHOSPHONATE

SCHEMBL187684PhCH2CH2COCH2PO(OMe)2(2-oxo-4-phenyl-butyl)-phosphonic acid dimethyl esterY26PAB8A42Dimethyl (2-oxo-4-phenylbutyl)DTXSID50370063(2-oxo-4-phenylbutyl)phosphonateSBB055068

データベース識別子

CAS: 41162-19-0
PubChem CID: 2733973
DTXSID: DTXSID50370063
UNII: Y26PAB8A42
EC Number: 682-093-3
Nikkaji: J2.755.107F

物性

構造計算による物性

XLogP: 1.1
極性表面積: 52.6 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: 7
重原子数: 17
形式電荷: 0
複雑度: 276

物理化学的性質

沸点: 120 · 120-122 °C (0.5 mmHg)
比重(密度): 1.152 · 1.152±0.06 g/cm3(Predicted)
闪点: 110 °C · >110°C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 油
色: 淡黄色～淡黄色
安定性: 吸湿性
InChI: InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
SMILES: P(CC(=O)CCC1=CC=CC=C1)(=O)(OC)OC
CAS データベース: 41162 · 41162-19-0(CAS DataBase Reference)

化学的性質

化学的特性clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.3% (1 of 30) of reports.

Danger

H302+H332 (93.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 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 (96.7%)

安全データ

hs_code: 2931499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25

化学と産業

応用分野

使用Dimethyl (2-Oxo-4-phenylbutyl)phosphonate (Bimatoprost Impurity 12) is an impurity of Bimatoprost (B386800), an antiglaucoma agent. Bimatoprost is also a synthetic prostamide; structurally related to prostaglandin F2α.