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90-82-4 分子结构
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(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

ChemBase编号:730
分子式:C10H15NO
平均质量:165.2322
单一同位素质量:165.11536411
SMILES和InChIs

SMILES:
O[C@H]([C@@H](NC)C)c1ccccc1
Canonical SMILES:
CN[C@H]([C@H](c1ccccc1)O)C
InChI:
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
InChIKey:
KWGRBVOPPLSCSI-WCBMZHEXSA-N

引用这个纪录

CBID:730 http://www.chembase.cn/molecule-730.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
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
IUPAC传统名
pseudoephedrine
商标名
Afrinol
Balminil Decongestant Syrup
Benylin Decongestant
Besan
Cenafed
D-Isoephedrine
D-Pseudoephedrine
Decofed
Dimetapp Decongestant
Dimetapp Decongestant Pediatric Drops
Drixoral N.D.
Drixoral Nasal Decongestant
Efidac 24 Pseudoephedrine Hcl
Efidac/24
Eltor 120
Genaphed
Isoephedrine
Maxenal
Myfedrine
Novafed
Pedia Care
Pseudo
Pseudo 60's
Pseudo-12
Pseudoefedrina [INN-Spanish]
Pseudoephedrine D-Form
Pseudoephedrine Ephedrine
Pseudoephedrine Hcl
Pseudoephedrinum [INN-Latin]
Psi-Ephedrin
Psi-Ephedrine
Robidrine
Sudafed
Sudafed 12 Hour
Sudafed Decongestant
Sudafed Decongestant 12 Hour
Sudafed Decongestant Extra Strength
Trans-Ephedrine
Triaminic AM Decongestant Formula
Triaminic Infant Oral Decongestant Drops
Afrin
Chlor-Trimeton
别名
(+)-伪麻黄碱
(1S,2S)-(+)-伪麻黄碱
(+)-ψ-麻黄碱
(1S,2S)-2-甲氨基-1-苯基-1-丙醇
d-伪麻黄碱
d-异麻黄碱
(+)-伪麻黄碱
(+)-ψ-Ephedrine
(+)-Pseudoephedrine
(1S,2S)-2-Methylamino-1-phenyl-1-propanol
d-Isoephedrine
d-Pseudoephedrine
(1S,2S)-(+)-Pseudoephedrine
Pseudoephedrine
(+)-Pseudoephedrine
CAS号
90-82-4
EC号
202-018-6
MDL号
MFCD00064256
Beilstein号
2414132
PubChem SID
24887980
46508190
160964193
24857282
PubChem CID
7028

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.889531  质子受体
质子供体 LogD (pH = 5.5) -1.8580045 
LogD (pH = 7.4) -0.7786886  Log P 1.3178347 
摩尔折射率 49.6873 cm3 极化性 19.85273 Å3
极化表面积 32.26 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.0  LOG S -1.3 
溶解度 8.26e+00 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
7 mg/L expand 查看数据来源
熔点
116-119 °C expand 查看数据来源
118-120 °C expand 查看数据来源
比旋光度
[α]20/D +52°, c = 0.6 in ethanol expand 查看数据来源
[α]20/D +53±2°, c = 0.6% in ethanol expand 查看数据来源
疏水性(logP)
1.4 expand 查看数据来源
RTECS编号
UL5800000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
20/21/22-36/37/38 expand 查看数据来源
安全公开号
26-37/39 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302-H312-H315-H319-H332-H335 expand 查看数据来源
GHS警示性声明
P261-P280-P305 + P351 + P338 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
纯度
≥96.0% (sum of enantiomers, GC) expand 查看数据来源
98% expand 查看数据来源
级别
purum expand 查看数据来源
Empirical Formula (Hill Notation)
C10H15NO expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank -  DB00852 external link
Item Information
Drug Groups approved
Description An alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used in the treatment of several disorders including asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists. [PubChem]
Indication For the treatment of nasal congestion, sinus congestion, Eustachian tube congestion, and vasomotor rhinitis, and as an adjunct to other agents in the optimum treatment of allergic rhinitis, croup, sinusitis, otitis media, and tracheobronchitis. Also used as first-line therapy of priapism.
Pharmacology Pseudoephedrine is a sympathomimetic agent, structurally similar to ephedrine, used to relieve nasal and sinus congestion and reduce air-travel-related otalgia in adults. The salts pseudoephedrine hydrochloride and pseudoephedrine sulfate are found in many over-the-counter preparations either as single-ingredient preparations, or more commonly in combination with antihistamines and/or paracetamol/ibuprofen. Unlike antihistamines, which modify the systemic histamine-mediated allergic response, pseudoephedrine only serves to relieve nasal congestion commonly associated with colds or allergies. The advantage of oral pseudoephedrine over topical nasal preparations, such as oxymetazoline, is that it does not cause rebound congestion (rhinitis medicamentosa).
Toxicity Common adverse reactions include nervousness, restlessness, and insomnia. Rare adverse reactions include difficult/painful urination, dizziness/lightheadedness, heart palpitations, headache, increased sweating, nausea/vomiting, trembling, troubled breathing, unusual paleness, and weakness.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Pseudoephedrine is readily and almost completely absorbed from the GI tract and there is no evidence of first-pass metabolism.
Half Life 9-16 hours
Protein Binding Pseudoephedrine does not bind to human plasma proteins over the concentration range of 50 to 2000 ng/mL
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  E2625 external link
Biochem/physiol Actions
非选择性肾上腺素激动剂;减充血剂
Sigma Aldrich -  287636 external link
Biochem/physiol Actions
非选择性肾上腺素激动剂;减充血剂
包装
5, 25, 100 g in glass bottle
Sigma Aldrich -  82545 external link
Biochem/physiol Actions
非选择性肾上腺素激动剂;减充血剂
Other Notes
可能实行销售限制

参考文献

参考文献

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专利

专利

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