Tetraisopropyl methylenediphosphonate (HCID 74266)

이름 및 식별자

우선 이름: Tetraisopropyl methylenediphosphonate
IUPAC: 2-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane
영어명: Tetraisopropyl methylenediphosphonate
분자식: C13H30O6P2
분자량: 344.32

이름 및 동의어

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

이름 더 보기

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)

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2
극성 표면적: 71.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 10
무거운 원자 수: 21
형식 전하: 0
복잡도: 328

실험 및 물리화학적 성질

Physical DescriptionLiquid

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

물리화학적 성질

끓는 점: 155 °C/0.5 · 155 °C/0.5 mmHg (lit.)
밀도: 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
증기압: 0.017 Pa · 0.017Pa at 20℃
굴절률: 20 · n20/D 1.431(lit.)
인화점: 320 °F · 320 °F
저장 조건: -20 °C · -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: liquid
색상: 무색~황색으로 투명
Specific Gravity: 1.08 · 1.080
수용성: 물에 불용성.
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℃
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

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 4건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29319090
risk_code: 41
hazard_code: Xi
safety_code: 26-36-39
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2건

Pharmaceutical and Medicine Manufacturing

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

응용 분야 · 2건

용도Tetraisopropyl 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 설명Tetraisopropyl 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.