Basic information
- CAS
38363-32-5- Standard SMILES
CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O- InChIKey
FEDSNBHHWZEYTP-ZFQYHYQMSA-N- Molecular formula
- C36H60N2O8S
- Average molar mass
- 680.9 g/mol
- Monoisotopic mass
- 680.40703805
Overview
Penbutolol sulfate is an ethanolamine sulfate salt. It has a role as a beta-adrenergic antagonist. It is functionally related to a penbutolol.
Names & identifiers
- Preferred name
- Penbutolol Sulfate
- IUPAC
- bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid
- English name
- PENBUTOLOL SULFATE (200 MG)
- Molecular formula
- C44H76N2O8S
- Molecular weight
- 793.14784
Names & synonyms
PENBUTOLOL SULFATE38363-32-5LevatolHOE 893dHOE 39-893dpenbutolol sulphateDTXSID5045467Hoe-893dHOE-39-893dNSC-760043CHEBI:7955DTXCID3025467
Show more names
PaginolPenbutolopenbutololsulfatopenbutololsulfatePenbutolol solutionPenbutolol sulfate CRSPenbutolol in Methanol
US714332282-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (S)-, sulfate (2:1) (salt)Sulfate, PenbutololHoe893dRefChem:56594Penbutolol Sulfate (2:1)(2S)-3-(2-Cyclopentylphenoxy)-1-(1,1-dimethylethyl)aminopropan-2-ol hemisulfate(-)-Terbuclomine
Database identifiers
- CAS
38363-32-5- PubChem CID
- 38010
- DTXSID
DTXSID5045467- ChEMBL
CHEMBL2361370- ChEBI
CHEBI:7955- UNII
- US71433228
- EC Number
Properties
Computed structural properties
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 375
Experimental & physicochemical properties
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antihypertensive Agents; Adrenergic Beta-Antagonists; Antiarrhythmics
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Melting point
- 216 · 216-218℃ (Decomposition)
- alpha
- 20 D · 20D -24.6° (c = 1 in methanol)
- storage temp.
- -20 °C,sealed · Store at -20°C,sealed storage, away from moisture
- solubility
- Slightly soluble in water, soluble in methanol, practically insoluble in cyclohexane.
- form
- Solid
- color
- White to off-white
- Stability
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- FEDSNBHHWZEYTP-ZFQYHYQMSA-N
- SMILES
- [S](=O)(=O)(O)O.N(C[C@H](O)COc3c(cccc3)C4CCCC4)C(C)(C)C.N(C[C@H](O)COc1c(cccc1)C2CCCC2)C(C)(C)C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Penbutolol sulfate
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
Safety data
- wgk
- WGK 3
- hs_code
- 2922190900
- Toxicity
- mmo-sat 10 mg/plate MUREAV 204,675,88
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Central nervous system
- Hazard statements
- H302-H336
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety.
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Applications
UsesAnti-adrenergic (β-receptor).
Uses(S)-Penbutolol Sulfate is an isomer of Penbutolol (P220500), a β-adrenoceptor antagonist. Antihypertensive.
Suppliers41 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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