[bis(prop-2-en-1-yloxy)phosphanyl]bis(propan-2-yl)amine

• ChemBase编号: 145949
• 分子式: C12H24NO2P
• 平均质量: 245.298221
• 单一同位素质量: 245.15446564
• SMILES: CC(C)N(C(C)C)P(OCC=C)OCC=C
• Canonical SMILES: C=CCOP(N(C(C)C)C(C)C)OCC=C
• InChI: InChI=1S/C12H24NO2P/c1-7-9-14-16(15-10-8-2)13(11(3)4)12(5)6/h7-8,11-12H,1-2,9-10H2,3-6H3
• InChIKey: QBLCHHSGJTUNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [bis(prop-2-en-1-yloxy)phosphanyl]bis(propan-2-yl)amine
• IUPAC传统名: [bis(prop-2-en-1-yloxy)phosphanyl]diisopropylamine
• 别名: 己二烯 N,N-二异丙基亚磷酰胺; N,N-Bis(1-methylethyl)phosphoramidous acid di-2-propenyl ester; Diallyloxy(diisopropylamino)phosphine; Diallyl N,N-diisopropylphosphoramidite

登记号

• CAS号: 126429-21-8
• MDL号: MFCD00216647
• Beilstein号: 4383514
• PubChem SID: 162240149; 24867522
• PubChem CID: 4686855

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4419499
• LogD (pH = 7.4): 1.923369
• Log P: 3.4948
• 摩尔折射率: 71.4834 cm^3
• 极化性: 27.978455 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 130 °C(lit.)
• 闪点: 32 °C; 89.6 °F
• 密度: 0.928 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.456(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 线性分子式: [(CH3)2CH]2NP(OCH2CH=CH2)2

详细说明

Sigma Aldrich - 439606

包装
1 g in glass bottle
Application
Precursor involved in the synthesis of pharmacologically active molecules including:
• Selective orally active S1P1 agonists1
• Water-soluble prodrugs of triazole CS-758 with antifungal activity2
• Fostriecin analogs as antitumor agents3Reactant involved in:
• Phosphitylation of alcohols4
• Deallylation for the synthesis of nucleoside phosphoramidite5
• Posphitylation and stereoselective Pudovik rearrangement6