1-carbamimidamido-N-phenylmethanimidamide

• ChemBase编号: 111019
• 分子式: C8H11N5
• 平均质量: 177.20644
• 单一同位素质量: 177.10144538
• SMILES: NC(=N)NC(=N)Nc1ccccc1
• Canonical SMILES: N=C(Nc1ccccc1)NC(=N)N
• InChI: InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
• InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-phenylmethanimidamide
• IUPAC传统名: 1-carbamimidamido-N-phenylmethanimidamide; phenyl biguanide
• 别名: N -Phenylimidodicarbonimidic diamide; Biguanide; Phenylbiguanide; PHENYL BIGUANIDE

登记号

• CAS号: 102-02-3
• EC号: 202-998-5
• PubChem SID: 162103040
• PubChem CID: 4780

理论计算性质

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.0323963
• LogD (pH = 7.4): -2.8843133
• Log P: 0.72606313
• 摩尔折射率: 72.9064 cm^3
• 极化性: 18.874489 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

安全信息

• RTECS编号: DU2450000

药理学性质

• 生物活性机理: Serotoninergic

产品相关信息

• 应用领域: Psychostimulant; Tranquilizer

详细说明

MP Biomedicals - 05217436

MP Biomedicals Rare Chemical collection

参考文献

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1470B, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 414C, (ir)
• Inorg. Synth., 1963, 7, 56; 58, (synth)
• Takimoto, M., Nippon Kagaku Zasshi, 1964, 85, 168, (ir)
• Nandi, S.D., Tetrahedron, 1972, 28, 845, (uv)
• Ernst, S.R. et al., Acta Cryst. B, 1977, 33, 235, (cryst struct)
• Martin, A. et al., Acta Cryst. C, 1996, 52, 966; 1048, (cryst struct, salts)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PEO000