2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamate

• ChemBase编号: 154318
• 分子式: C38H53N4O5P
• 平均质量: 676.824981
• 单一同位素质量: 676.37535745
• SMILES: CC(C)N(C(C)C)P(OCCCCCCNC(=O)OCCNC(c1ccccc1)(c1ccccc1)c1ccc(cc1)OC)OCCC#N
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)OCCCCCCNC(=O)OCCNC(c1ccc(cc1)OC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H53N4O5P/c1-31(2)42(32(3)4)48(47-29-16-25-39)46-28-15-7-6-14-26-40-37(43)45-30-27-41-38(33-17-10-8-11-18-33,34-19-12-9-13-20-34)35-21-23-36(44-5)24-22-35/h8-13,17-24,31-32,41H,6-7,14-16,26-30H2,1-5H3,(H,40,43)
• InChIKey: VTFLXOVDKJUHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-[6-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)hexyl]carbamate
• IUPAC传统名: 2-{[(4-methoxyphenyl)diphenylmethyl]amino}ethyl N-(6-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}hexyl)carbamate
• 别名: ssH-Linker

登记号

• MDL号: MFCD12912425
• PubChem SID: 162248457
• PubChem CID: 69019445

理论计算性质

• Acid pKa: 15.57611
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.030486
• LogD (pH = 7.4): 5.2174797
• Log P: 7.0326
• 摩尔折射率: 194.8883 cm^3
• 极化性: 75.91274 Å^3
• 极化表面积: 105.08 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

安全信息

• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (31P-NMR); ≥98.0% (reversed phase HPLC)
• 包装: pkg of 1 × 0.1 g M010981-01
• 产品类型: for DNA synthesis
• 运输包装: dry ice
• 兼容性: configured for PerkinElmer; configured for Polygen
• Empirical Formula (Hill Notation): C38H53N4O5P