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

• ChemBase编号: 105566
• 分子式: C26H38Cl2N10O4
• 平均质量: 625.55052
• 单一同位素质量: 624.24545511
• SMILES: CC(=O)O.CC(=O)O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
• Canonical SMILES: N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.CC(=O)O.CC(=O)O
• InChI: InChI=1S/C22H30Cl2N10.2C2H4O2/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)
• InChIKey: WDRFFJWBUDTUCA-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)
• IUPAC传统名: bis(acetic acid); chlorhexidine hydrochloride; bis(acetic acid); chlorhexidine
• 别名: 氯己定 二乙酸盐 水合物; 1,6-Di(N-p-chlorophenyl-diguanido) hexane diacetate; CHLORHEXIDINE DIACETATE; 1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane; 1,1′-Hexamethylenebis(5-[p-chlorophenyl]biguanide); Chlorhexidine diacetate salt hydrate

登记号

• CAS号: 206986-79-0; 56-95-1
• EC号: 200-302-4
• MDL号: MFCD00012532
• PubChem SID: 162092892; 24892838
• PubChem CID: 9562059

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

• 熔点: 154-155

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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: 95+%
• Empirical Formula (Hill Notation): C22H30Cl2N10 · 2C2H4O2

详细说明

MP Biomedicals - 02191361

Antiseptic and disinfectant agent.
Crystalline Powder

Sigma Aldrich - C6143

Biochem/physiol Actions
Cationic broad-spectrum antimicrobial agent belonging to the bis(biguanide) family. It′s mechanism of action involves destabilization of the outer bacterial membrane.
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.
Application
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 the inactivation of HIV and the immobilization of sperm 1. It is used to study effective skin antisepsis and disinfection of medical devices 2 as well as the effects of antimicrobials on dental plaque3.