Tetraisopropyl methylenediphosphonate
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
식별자 및 물리적 특성
| CAS No. | 1660-95-3 |
|---|---|
| 분자식 | C13H30O6P2 |
| 평균 분자량 | 344.32 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 71.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 21 |
| 형식 전하 | 0 |
| 복잡도 | 328 |
| Physical Description | Liquid |
| Collision Cross Section | 185.0 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7044847] |
| 끓는 점 | 155 °C/0.5 mmHg (lit.) |
| 밀도 | 1.08 g/mL at 25 °C (lit.) |
| 증기압 | 0.017Pa at 20℃ |
| 굴절률 | n20/D 1.431(lit.) |
| 인화점 | 320 °F |
| 저장 조건 | -20°C |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | liquid |
| 색상 | 무색~황색으로 투명 |
| 비중 | 1.080 |
| 용해도 | 물에 불용성. |
| 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(분배 계수) | 1.3 at 20℃ |
| NIST | Tetraisopropyl methylenediphosphonate(1660-95-3) |
| EPA | Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester (1660-95-3) |
화학적 성질
Clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29319090 |
| 위험 문구(R) | 41 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-39 |
| 위험 등급 | Eye Dam. 1 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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.
일반 설명
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.