N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate

• ChemBase编号: 156138
• 分子式: C26H40Cl2N10O5
• 平均质量: 643.5658
• 单一同位素质量: 642.25601979
• SMILES: CC(=O)O.CC(=O)O.c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)Cl.O
• Canonical SMILES: N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.CC(=O)O.CC(=O)O.O
• InChI: InChI=1S/C22H30Cl2N10.2C2H4O2.H2O/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*1-2(3)4;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4);1H2
• InChIKey: JGFZDLOXFRFUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate
• IUPAC传统名: bis(acetic acid) chlorhexidine hydrate
• 别名: 1,1′-Hexamethylenebis[5-(4-chlorophenyl)biguanide] diacetate salt; Chlorhexidine diacetate salt monohydrate

登记号

• CAS号: 56-95-1
• EC号: 200-302-4
• MDL号: MFCD00150042
• Beilstein号: 3880174
• PubChem SID: 162250276
• PubChem CID: 43834499

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: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble15 mg/mL, clear

安全信息

• RTECS编号: DU1930000
• 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: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H410
• GHS警示性声明: P273-P501
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H30Cl2N10 · 2CH3COOH · H2O

详细说明

Sigma Aldrich - 24800

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.