Basic information
- CAS
54239-37-1- Standard SMILES
CC(C)NCC(O)c1ccc(N)c(C#N)c1- InChIKey
BUXRLJCGHZZYNE-UHFFFAOYSA-N- Molecular formula
- C12H17N3O
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.13716217
Overview
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is a nitrile and a member of benzenes.
Names & identifiers
- Preferred name
- Cimaterol
- IUPAC
- 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
- English name
- CIMATEROL
- Molecular formula
- C12H17N3O
- Molecular weight
- 219.28
Names & synonyms
cimaterol54239-37-1cimatrolCimaterolumAB-A 663AC 263,780DTXSID20456522-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrileZPY8VRF0GBABA-663AC-263780AB-A 66
Show more names
CIMETEROLCL-263780Cimaterol ISO17034Rimantadine Impurity 33cimaterol Solution, 100ppmCimaterol 100 μg/ml AcetonitrileCimaterol 100 μg/mL in AcetonitrileCimaterol, beta adrenoceptor agonist
AB-A-66CL-263,780DTXCID00256522-amino-5-(1-hydroxy-2-(propan-2-ylamino)ethyl)benzonitrile5-(1-hydroxy-2-(isopropylamino)ethyl)anthranilonitrileRefChem:577139Benzonitrile, 2-amino-5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-Cimater
Database identifiers
- CAS
54239-37-1- PubChem CID
- 2755
- DTXSID
DTXSID2045652- ChEMBL
CHEMBL1374751- ChEBI
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Experimental & physicochemical properties
Collision Cross Section
155.4 Ų [M+H]+ [CCS Type: TW]
158.64 Ų [M+H]+
Physicochemical properties
- Melting point
- 162 · 162-164C
- Boiling point
- 436.6 · 436.6±45.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- RTECS
- 2457930 · DI2457930
- storage temp.
- Store at RT
- solubility
- Soluble in ethanol or DMSO
- pka
- 13.75 · 13.75±0.20(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 2418129 · 2418129
- Major Application
- clinical testing
- InChI
- 1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
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, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 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, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29269090
- risk_code
- 22-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that selectively bind to and activate beta-adrenergic receptors.
Applications
UsesA β-adrenergic agonist, related to Clenbuterol and Mabuterol. A repartitioning agent.
Usesantiasthmatic
UsesA beta-adrenergic agonist
Suppliers53 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]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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