1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea hydrochloride

• ChemBase编号: 155648
• 分子式: C9H14Cl2N6O2
• 平均质量: 309.15246
• 单一同位素质量: 308.05552908
• SMILES: Cc1ncc(c(n1)N)CNC(=O)N(CCCl)N=O.Cl
• Canonical SMILES: ClCCN(C(=O)NCc1cnc(nc1N)C)N=O.Cl
• InChI: InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
• InChIKey: KPMKNHGAPDCYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea hydrochloride
• IUPAC传统名: nimustine hydrochloride; 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea hydrochloride
• 别名: N′-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitrosourea hydrochloride; Nimustine hydrochloride; Nidran

登记号

• CAS号: 55661-38-6
• MDL号: MFCD01676942
• PubChem SID: 162249786; 24278598
• PubChem CID: 91657

理论计算性质

• Acid pKa: 12.579354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18515736
• LogD (pH = 7.4): 0.5956762
• Log P: 0.6260267
• 摩尔折射率: 68.5516 cm^3
• 极化性: 24.24491 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

安全信息

• RTECS编号: YR8450000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 生物活性机理: Alkylating agent

产品相关信息

• 成盐信息: HCl
• 应用领域: Antineoplastic (antileukaemic) agent
• Empirical Formula (Hill Notation): C9H13ClN6O2

详细说明

Sigma Aldrich - N8659

Application
Nimustine hydrochloride is an antineoplastic.

参考文献

• Ger. Pat., 1973, Sankyo, 2 257 360; CA, 79, 53186c, (synth, pharmacol)
• Shimizu, F. et al., Gann, 1975, 66, 149, (pharmacol)
• Tatsuhara, T. et al., J. Chromatogr., 1990, 526, 507, (hplc)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 496
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, ALF500; NDY800