Tetraisopropyl methylenediphosphonate (HCID 74266)

名称と識別子

優先名称: Tetraisopropyl methylenediphosphonate
IUPAC: 2-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane
現地名: メチレンジホスホン酸テトライソプロピル
英語名: Tetraisopropyl methylenediphosphonate
分子式: C13H30O6P2
分子量: 344.32

名称と別名

Tetraisopropyl methylenediphosphonate1660-95-3Methylenediphosphonic acid tetraisopropyl esterPhosphonic acid, methylenebis-, tetrakis(1-methylethyl) esterTetraisopropyl methylenebisphosphonateDTXSID7044847Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) esterEINECS 216-765-0UNII-K46Y5V9U61DTXCID5024847Phosphonic acid, methylenedi-, tetraisopropyl esterK46Y5V9U61

名称をさらに表示

メチレンジホスホン酸テトライソプロピルビス(ジイソプロポキシホスフィニル)メタンメチレンビスホスホン酸テトラキス(1-メチルエチル)メチレンビスホスホン酸テトライソプロピルメチレンビス(ホスホン酸ジイソプロピル)テトライソプロピルメチレンジホスホナートビス(プロパン-2-イル) {[ビス(プロパン-2-イルオキシ)ホスホリル]メチル}ホスホナートMedronic Acid EP Impurity BMedronic acid impurity B CRSTetraisopropyl MethylenediphonateBis(diisopropoxyphosphinyl)methaneTetrakis(1-methylethyl) MethylenediTETRAISOPROPYL(METHYLENE)BISPHOSPHONATETetraisopropylMethylenediphosphonate>Tetra-isopropyl methyldiphosphate ester

tetra-i-PropylmethylenediphosphonateNSC-226577NSC 226577((DIISOPROPOXYPHOSPHINYL)METHYL)DIISOPROPOXYPHOSPHINE OXIDETETRAKIS(O-ISOPROPYL) METHYLENEDIPHOSPHONATERefChem:188728ODTQUKVFOLFLIQ-UHFFFAOYSA-Ntetraisopropyl methylenebis(phosphonate)

データベース識別子

CAS: 1660-95-3
PubChem CID: 74266
DTXSID: DTXSID7044847
ChEMBL: CHEMBL3183026
UNII: K46Y5V9U61
EC Number: 216-765-0
Nikkaji: J195.300A

物性

構造計算による物性

XLogP: 2
極性表面積: 71.1 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 10
重原子数: 21
形式電荷: 0
複雑度: 328

実験および物理化学的性質

Physical DescriptionLiquid

Collision Cross Section185.0 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7044847]

物理化学的性質

沸点: 155 °C/0.5 · 155 °C/0.5 mmHg (lit.)
比重(密度): 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
蒸気圧: 0.017 Pa · 0.017Pa at 20℃
屈折率: 20 · n20/D 1.431(lit.)
闪点: 320 °F · 320 °F
貯蔵温度: -20 °C · -20°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: liquid
色: 無色透明～黄色
比重: 1.08 · 1.080
水溶解度: 水に不溶。
BRN: 1080180 · 1080180
InChI: 1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3
InChIKey: FKHXXJRKGVDPQP-UHFFFAOYSA-N
SMILES: CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
LogP: 1.3 at · 1.3 at 20℃
CAS データベース: 1660 · 1660-95-3(CAS DataBase Reference)
NISTの化学物質情報: Tetraisopropyl methylenediphosphonate(1660-95-3)
EPAの化学物質情報: Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester (1660-95-3)

化学的性質

化学的特性Clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (12.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19418

Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (12.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29319090
risk_code: 41
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36-39
Hazard Classifications: Eye Dam. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

Pharmaceutical and Medicine Manufacturing

Phosphonic acid, P,P'-methylenebis-, P,P,P',P'-tetrakis(1-methylethyl) ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Tetraisopropyl Methylenediphosphonate is used in the preparation of E2-bisphosphonate conjugates as potential anti-osteoporosis agents. Also used in the preparation of AZT 5’-Triphosphate compounds which display inhibitory effects on HIV-1 reverse transcrpitase.

一般的な説明Tetraisopropyl methylenediphosphonate (IPCP) is a tetraisopropyl ester of methylenediphosphonic acid. It is an electroneutral ligand, reported to be synthesized from triisopropyl phosphate. Powder electron paramagnetic resonance (EPR) studies of tris complexes of Cu(II) complexes with IPCP has been analyzed.