Basic information
- CAS
3811-25-4- Standard SMILES
CC(C)NCC(O)c1ccccc1Cl- InChIKey
SSMSBSWKLKKXGG-UHFFFAOYSA-N- Molecular formula
- C11H16ClNO
- Average molar mass
- 213.7 g/mol
- Monoisotopic mass
- 213.0920418
Overview
1-(2-chlorophenyl)-2-isopropylaminoethanol is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of ethanolamines, a secondary amino compound and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- Clorprenaline
- IUPAC
- 1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol
- English name
- Clorprenaline
- Molecular formula
- C11H16ClNO
- Molecular weight
- 213.7
Names & synonyms
CLORPRENALINE3811-25-4ClorprenalinaClorprenalinumIsoprophenamine3W4327W76ODTXSID3048316L 20025o-Chloro-alpha-((isopropylamino)methyl)benzyl alcoholChlorprenalineRefChem:577758DTXCID5028291
Show more names
1-(2-chlorophenyl)-2-propan-2-ylamino-ethanolE 241CloroprenalineIsoprofenamineClorprenalline(+-)-ChloroprenalineClorprenaline ISO17034
CHEBI:134887clorprenaline hydrochloride, monohydrate223-291-81-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol1-(2-CHLOROPHENYL)-2-[(PROPAN-2-YL)AMINO]ETHAN-1-OLBenzenemethanol, 2-chloro-.alpha.-[[(1-methylethyl)amino]methyl]-IsoprophenaminNCGC00167538-01
Database identifiers
- CAS
3811-25-4- PubChem CID
- 2810
- DTXSID
DTXSID3048316- ChEMBL
CHEMBL1902627- ChEBI
CHEBI:146226
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Collision Cross Section146.89 Ų [M+H]+
Physicochemical properties
- Melting point
- 81 · 81-82 °C
- Boiling point
- 329.7 · 329.7±27.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- pka
- 13.6 · 13.60±0.20(Predicted)
- form
- Solid
- color
- White to off-white
- BRN
- 2105716 · 2105716
- Major Application
- forensics and toxicologypharmaceutical (small molecule)veterinary
- InChI
- 1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
- InChIKey
- SSMSBSWKLKKXGG-UHFFFAOYSA-N
- SMILES
- CC(C)NCC(O)c1ccccc1Cl
- CAS DataBase Reference
- 3811 · 3811-25-4(CAS DataBase Reference)
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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29221990
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Drugs that mimic the effects of stimulating postganglionic adrenergic sympathetic nerves. Included here are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.
Applications
UsesBronchodilator.
UsesClorprenaline is a beta-2 adrenergic agonist with bronchodilatory activity.
Upstream & downstream products
Upstream raw materials
Suppliers66 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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