bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide

• ChemBase编号: 132286
• 分子式: C34H54Cl2N10O14
• 平均质量: 897.75716
• 单一同位素质量: 896.31980182
• SMILES: c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)Cl.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
• Canonical SMILES: N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
• InChI: InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
• InChIKey: YZIYKJHYYHPJIB-UUPCJSQJSA-N

名称和登记号

名称

• IUPAC标准名: bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide
• IUPAC传统名: chlorhexidine digluconate
• 别名: 氯己定 二葡糖酸盐 溶液; 葡萄糖酸氯己定; 1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane; 1,1′-Hexamethylenebis(5-[p-chlorophenyl]biguanide); Chlorhexidine digluconate solution; Chlorhexidine digluconate

登记号

• CAS号: 18472-51-0
• EC号: 242-354-0
• MDL号: MFCD00083599
• PubChem SID: 162226563
• PubChem CID: 9552081

理论计算性质

• 质子受体: 10
• 质子供体: 10
• LogD (pH = 5.5): -4.561288
• LogD (pH = 7.4): -1.3018613
• Log P: 4.5103693
• 摩尔折射率: 181.7146 cm^3
• 极化性: 51.81197 Å^3
• 极化表面积: 167.58 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Liquid
• 密度: 1.06; 1.06 g/mL at 25 °C(lit.)

安全信息

• 保存注意事项: Light Sensitive
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50/53
• 安全公开号: 61
• TSCA收录: 是
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400-H411
• GHS警示性声明: P273
• 个人保护装置: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: 20% w/v aq. soln., non-sterile
• 浓度: 20% in H2O

详细说明

Sigma Aldrich - C9394

Application
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Chlorhexidine is used primarily as a topical antiseptic/disinfectant in wound healing, at catheterization sites, in various dental applications and in surgical scrubs. It has been used to study how essential oils improve skin antisepsis when combined with chlorhexidine digluconate1 and is used for skin permeation studies2 . Chronic rinsing with chlorhexidine has been shown to decrease the saltiness of NaCl and the bitterness of quinine3.
Biochem/physiol Actions
Cationic broad-spectrum antimicrobial agent belonging to the bis(biguanide) family. Its mechanism of action involves destabilization of the outer bacterial membrane. It is used primarily as a topical antiseptic/disinfectant in wound healing, at catheterization sites, in various dental applications and in surgical scrubs.