Tetraisopropylmethylenbisphosphonat

Medronic Acid EP Impurity B · Medronic acid impurity B CRS · Tetraisopropyl Methylenediphonate · Bis(diisopropoxyphosphinyl)methane · Tetrakis(1-methylethyl) Methylenedi · tetra-i-Propylmethylenediphosphonate · TETRAISOPROPYL METHYLENEDIPHOSPHONATE · TETRAISOPROPYL(METHYLENE)BISPHOSPHONATE

https://huagongshe.com/de/chemical/74266

Molekülstruktur von Tetraisopropylmethylenbisphosphonat

Identifikatoren & physikalische Daten

CAS No.	1660-95-3
Summenformel	C13H30O6P2
Durchschnittliche Molmasse	344,32 g/mol
Monoisotopische Masse	344,15176194 g/mol
SMILES	CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
InChIKey	ODTQUKVFOLFLIQ-UHFFFAOYSA-N
PubChem CID	74266
ChEMBL	CHEMBL3183026
EC No.	216-765-0
DTXSID	DTXSID7044847
Lokaler Name	Tetraisopropylmethylenbisphosphonat

Chemische & physikalische Eigenschaften

XLogP	2
Polarare Oberfläche (TPSA)	71,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	10
Schwere Atome	21
Formalladung	0
Komplexität	328
Physical Description	Liquid
Collision Cross Section	185.0 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7044847]
Siedepunkt	155 °C/0.5 mmHg (lit.)
Dichte	1.08 g/mL at 25 °C (lit.)
Dampfdruck	0.017Pa at 20℃
Brechungsindex	n20/D 1.431(lit.)
Flammpunkt	320 °F
Lagerbedingungen	-20°C
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)Insoluble in water.
Aggregatzustand	liquid
Farbe	Clear Colourless to Yellow
Wichte	1.080
BRN	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 (Verteilungskoeffizient)	1.3 at 20℃
CAS Datenbank	1660-95-3(CAS DataBase Reference)
NIST chemische Informationen	Tetraisopropyl methylenediphosphonate(1660-95-3)
EPA chemische Informationen	Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester (1660-95-3)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (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.
Regulatorische Informationen	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/19418Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 3 (12.6%)
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29319090
R-Sätze (R)	41
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36-39
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Eye Dam. 1

Anwendungen & Verwendung

Verwenden

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.