1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrochloride

• ChemBase编号: 55229
• 分子式: C8H11Cl2N5
• 平均质量: 248.11244
• 单一同位素质量: 247.03915074
• SMILES: C(=N)(NC(=N)N)Nc1ccc(Cl)cc1.Cl
• Canonical SMILES: N=C(Nc1ccc(cc1)Cl)NC(=N)N.Cl
• InChI: InChI=1S/C8H10ClN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: NAFSLMFLGYXGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrochloride
• IUPAC传统名: 1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrochloride
• 别名: 1-(4-氯苯基)双胍 盐酸盐; {[(4-Chloroanilino)(imino)methyl]amino}methanimidamide hydrochloride; 1-(4-Chlorophenyl)biguanide hydrochloride; N-(4-Chlorophenyl)imidodicarbonimidic Diamide Hydrochloride; 1-(p-Chlorophenyl)biguanide Monohydrochloride; I N-(4-Chlorophenyl)midodicarbonimidic Diamide Monohydrochloride; N-(4-Chlorophenyl)imidodicarbonimidic Diamide Monohydrochloride; N-p-Chlorophenylbiguanide Hydrochloride; N-(4-Chlorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(4-Chlorophenyl)biguanide hydrochloride

登记号

• CAS号: 4022-81-5
• EC号: 000-000-0
• MDL号: MFCD00053020
• Beilstein号: 3732533
• PubChem SID: 162059992; 24874789
• PubChem CID: 458746

理论计算性质

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -3.2703025
• LogD (pH = 7.4): -1.6713939
• Log P: 1.3301078
• 摩尔折射率: 77.7112 cm^3
• 极化性: 20.766361 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 239-242 °C(lit.); 247-250°C

安全信息

• 保存注意事项: Hygroscopic; IRRITANT; Irritant
• RTECS编号: DU1780200
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 线性分子式: ClC6H4NHC(NH)NHC(NH)NH2 · HCl

详细说明

Toronto Research Chemicals - C378540

1-(4-Chlorophenyl)biguanide is a guanide derivative that can inhibit significantly dihydrofolate reductase (DHFR).

参考文献

• Baccanari, D., et al.: Biochemistry, 21, 5068 (1982)
• Ahrweiler, P., et al.: J. Bacteriol., 170, 3301 (1982)
• Zolli-Juran, M., et al.: Bioorg. Med. Chem. Lett., 13, 2493 (1982)