(2,4-diaminopteridin-6-yl)methanol hydrochloride

• ChemBase编号: 92236
• 分子式: C7H9ClN6O
• 平均质量: 228.63896
• 单一同位素质量: 228.05263662
• SMILES: n1c2c(nc(c1)CO)c(nc(n2)N)N.Cl
• Canonical SMILES: OCc1cnc2c(n1)c(N)nc(n2)N.Cl
• InChI: InChI=1S/C7H8N6O.ClH/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h1,14H,2H2,(H4,8,9,10,12,13);1H
• InChIKey: XZHMPUJCSYVIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-diaminopteridin-6-yl)methanol hydrochloride
• IUPAC传统名: (2,4-diaminopteridin-6-yl)methanol hydrochloride
• 别名: 2,4-二氨基-6-羟甲基蝶啶 盐酸盐; 2,4-Diamino-6-(hydroxymethyl)pteridine hydrochloride; (2,4-diaminopteridin-6-yl)methanol hydrochloride hydrate; 2,4-Diaminopyrimido[4,5-b]pyrazine-6-methanol Monohydrochloride; 4-Diamino-6-pteridinemethanol Hydrochloride; (2,4-Diaminopteridin-6-yl)methanol hydrochloride; 2,4-Diamino-6-(hydroxymethyl)pteridine hydrochloride; (2,4-diaminopteridin-6-yl)methanol hydrochloride

登记号

• CAS号: 73978-41-3
• MDL号: MFCD08435843; MFCD00191246
• PubChem SID: 162078934; 24878547
• PubChem CID: 2725059

理论计算性质

• Acid pKa: 13.829903
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.370043
• LogD (pH = 7.4): -1.3699155
• Log P: -1.3699137
• 摩尔折射率: 51.6415 cm^3
• 极化性: 18.395554 Å^3
• 极化表面积: 123.83 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: 220 °C(lit.); 220°C

安全信息

• 保存注意事项: Irritant
• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C7H8N6O ·HCl

详细说明

Sigma Aldrich - 541575

包装
25 g in glass bottle
Application
Reactant involved in the synthesis of prodrugs1

Toronto Research Chemicals - D416395

Methotrexate intermediate.

参考文献

• Feng, Y., et al.: J. Med. Chem., 49, 770 (2006)