化学品概述
针状结晶。熔点>360℃。。
基本信息
- 中文名称:
- 中文别名:
- 英文名称:
- 英文别名:
- 分子式:
- 分子量:
- CAS:
- EINECS编号:
- MDL编号:
- 精确质量:
- InChI:
- InChI Key:
- MOL文件:
- PSA:
- LogP:
- FEMA编码:
- COE编码:
理化性质
-
外观性质:
powder;Colorless to yellow to brown, darken on storage with no loss of purity
-
熔点:
>300 °C(lit.)
- 沸点:
- 密度:
- 折射率:
- 比旋光度:
- 闪点:
- 溶解性:
-
酸度系数(pKa):
1 M NaOH: 25 mg/mL
- 相对极性:
- PH值:
- 爆炸极限值(explosive limit):
- 敏感性:
-
储存条件:
2-8°C
- 检测方法:
- 蒸气压:
-
Merck:
14,4869
-
BRN:
5811
-
NIST化学物质信息:
http://webbook.nist.gov/cgi/cbook.cgi?ID=68-94-0&Units=SI
-
EPA化学物质信息:
http://iaspub.epa.gov/sor_internet/registry/substreg/searchandretrieve/advancedsearch/search.do?search=?search=&searchCriteria(advancedCriteria)=casNumber=68-94-0
安全信息
-
危化品标志:
Xn
-
危化代码:
36/37/38-22-40
-
安全代码:
22-24/25-37/39-26-36
- 海关编码/HS编码:
- 危化品运输编码:
-
WGK Germany:
3
-
RTECS:
UP0791000
-
TSCA:
Yes
- 危化等级:
- 包装类别:
- 毒理资料:
- 灭火剂:
应用领域
用作巯嘌呤和硫唑嘌呤的原料抗恶性肿瘤药6-巯嘌呤的中间体。
制备方法/合成路线
氰乙酸乙酯与乙醇钠、硫脲经环合反应得到2-巯基-4-氨基-6-羟基嘧啶,再经亚硝化、还原、消除、环合,制得6-羟基嘌呤。
参考资料
- Desmotropic forms: purin-6-ol; 1H-purin-6-ol; 3H-purin-6-ol; 9H-purin-6-ol; purin-6(3H)-one; 9H-purin-6(1H)-one. Formed in the animal body during the breakdown of nucleic acids; formation from adenosine continues after death. Also widely distributed in the vegetable kingdom. Numerous syntheses, e.g., from 2,6,8-trichloropurine: Fischer, Ber. 30, 2226 (1897); by oxidation of adenine: Krüger, Z. Physiol. Chem. 18, 445 (1894). By reduction of uric acid: Sundwik, ibid. 76, 486 (1912); by condensing ethyl cyanoacetate and thiourea in the presence of Na-ethoxide: Traube, Ann. 331, 64 (1904); from mercapto-4-hydroxy-6-aminopyrimidine: Taylor, Cheng. J. Org. Chem. 25, 148 (1960). Reviews: Levene, Bass, ACS Monograph Series no. 56, entitled "Nucleic Acids" (New York, 1931); Chargaff, Davidson, Nucleic Acids vols. I & II (Academic Press, New York, 1955).
- MSDS
图谱
计算化学数据
-
疏水参数计算参考值(XlogP):
-1.1
-
氢键供体数量 :
2
-
氢键受体数量:
1
-
可旋转化学键数量:
0
-
拓扑分子机型表面积(TPSA) :
70.1
-
重原子数量:
10
-
形式电荷:
0
-
复杂度:
190
-
同位素原子数量:
0
-
确定原子立构中心数量:
0
-
不确定原子立构中心数量:
0
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确定化学键立构中心数量:
0
-
不确定化学键立构中心数量:
0
-
共价键单元数量:
1