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71031-15-7 分子结构
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(2S)-2-amino-1-phenylpropan-1-one

ChemBase编号:1344
分子式:C9H11NO
平均质量:149.18974
单一同位素质量:149.08406398
SMILES和InChIs

SMILES:
O=C([C@@H](N)C)c1ccccc1
Canonical SMILES:
C[C@@H](C(=O)c1ccccc1)N
InChI:
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
InChIKey:
PUAQLLVFLMYYJJ-ZETCQYMHSA-N

引用这个纪录

CBID:1344 http://www.chembase.cn/molecule-1344.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2S)-2-amino-1-phenylpropan-1-one
IUPAC传统名
cathinone
别名
D-Cathinone
β-ketoamphetamine
Cathinone
CAS号
71031-15-7
PubChem SID
46508478
160964804
PubChem CID
62258
CHEBI ID
4110
Chemspider ID
56062
DrugBank ID
DB01560
KEGG ID
C08301
美国药典/FDA物质标识码
540EI4406J
维基百科标题
Cathinone

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 18.648869  质子受体
质子供体 LogD (pH = 5.5) -0.83593833 
LogD (pH = 7.4) 0.793252  Log P 1.1755277 
摩尔折射率 44.3144 cm3 极化性 17.43947 Å3
极化表面积 43.09 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.51  LOG S -1.78 
溶解度 2.46e+00 g/l 

分子性质

分子性质

药理学性质 生物活性(PubChem)
法定药品分级
Class C (UK) expand 查看数据来源
Schedule I (US) expand 查看数据来源
Schedule III (Canada) expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01560 external link
Item Information
Drug Groups illicit; experimental
Description Cathinone (β-ketoamphetamine) is a monoamine alkaloid found in the shrub Catha edulis (Khat). Closely related to ephedrine, cathine and other amphetamines, it is probably the main contributor to the stimulant effect of Catha edulis. Cathinone differs from many other amphetamines in that its structure is a ketone. Other amphetamines to share this structure include the antidepressant bupropion and the stimulant methcathinone, among others. Internationally, cathinone is a Schedule I drug under the Convention on Psychotropic Substances. Circa 1993, the DEA added cathinone to the Controlled Substances Act's Schedule I in order to fulfill the requirements of international law. [Wikipedia]
Affected Organisms
Humans and other mammals
References
Bentur Y, Bloom-Krasik A, Raikhlin-Eisenkraft B: Illicit cathinone ("Hagigat") poisoning. Clin Toxicol (Phila). 2007 Aug 15;:1-5. [Pubmed]
External Links
Wikipedia

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Bentur Y, Bloom-Krasik A, Raikhlin-Eisenkraft B: Illicit cathinone ("Hagigat") poisoning. Clin Toxicol (Phila). 2007 Aug 15;:1-5. Pubmed
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专利

专利

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互联网资源

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