{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride

• ChemBase编号: 104581
• 分子式: C23H30Cl5N3O
• 平均质量: 541.7688
• 单一同位素质量: 539.083151
• SMILES: Cl.Cl.COc1cc2c(NC(C)CCCN(CCCl)CCCl)c3c(cc(Cl)cc3)nc2cc1
• Canonical SMILES: ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C.Cl.Cl
• InChI: InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H
• InChIKey: JETDZFFCRPFPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride
• IUPAC传统名: quinacrine mustard dihydrochloride
• 别名: 氮芥喹丫因 二盐酸盐; Quinacrine mustard dihydrochloride; 2-Methoxy-6-chloro-9-(4-bis[β-chloroethyl]amino-1-methylbutylamino)acridine dihydrochloride; 9-[4-(Bis(2-chloroethyl)amino)-1-methylbutylamino]-6-chloro-2-methoxyacridine dihydrochloride; 2-Methoxy-6-chloro-9-[4-bis( β-chloroethyl)amino-1-methyl-butylamino]acridine; QUINACRINE MUSTARD DIHYDROCHLORIDE

登记号

• CAS号: 4213-45-0
• EC号: 224-140-9
• MDL号: MFCD00043254
• Beilstein号: 3819822
• PubChem SID: 162092785; 24853492; 24899329
• PubChem CID: 20193

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8562865
• LogD (pH = 7.4): 4.74257
• Log P: 5.7669005
• 摩尔折射率: 128.1538 cm^3
• 极化性: 51.69156 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 150°C

安全信息

• 保存条件: -20°C
• RTECS编号: AR7580000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 46-23/25-42/43; R:40-43-51/53
• 安全公开号: 53-22-36/37/39-45; S:45-29/35-36/37/39
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H331-H334-H361
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%; ≥85% (HPLC); ≥90% (calc. based on dry substance, N)
• 级别: for fluorescence
• 杂质: ≤7% water
• Empirical Formula (Hill Notation): C23H28Cl3N3O · 2HCl

详细说明

MP Biomedicals - 02156478

Dihydrochloride
Purity: >90%

Sigma Aldrich - 22535

Other Notes
Fluorescent probe for labeling chromosomal DNA1; Covalent modification - measurement of sequence specificity with Taq DNA polymerase2