Basic information
- CAS
7376-67-2- Standard SMILES
CC(C)(C)NCC(O)c1ccc(O)cc1- InChIKey
JOGFUYPGDLRKHD-UHFFFAOYSA-N- Molecular formula
- C12H19NO2
- Average molar mass
- 209.28 g/mol
- Monoisotopic mass
- 209.14157885
Overview
structure given in first source
Names & identifiers
- Preferred name
- alpha-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxybenzenemethanol
- IUPAC
- 4-[2-(tert-butylamino)-1-hydroxyethyl]phenol
- English name
- Salbutamol EP Impurity B
- Molecular formula
- C12H19NO2
- Molecular weight
- 209.28
Names & synonyms
96948-64-0t-ButylnorsynephrineKwd-20664RM5R3DQXGKwd 2066DTXSID90914243Benzenemethanol, alpha-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-Benzenemethanol, alpha-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (+-)-RefChem:890185DTXCID501343238ALPHA-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXYBENZENEMETHANOL4-[2-(tert-butylamino)-1-hydroxyethyl]phenol
Show more names
Salbutamol EP Imp BSALBUTAMOL IMPURITY BAlbuterol EP Impurity BSalbutamol EP Impurity 3Albuterol Related Compound ISalbutamol Sulfate Impurity BSalbutamol Sulfate EP Impurity B
Salbutamol EP Impurity B7376-67-2CHEMBL11598874-(2-(tert-Butylamino)-1-hydroxyethyl)phenoltert-ButylnorsynephrineUNII-4RM5R3DQXGBRN 3260793(1RS)-2-[(1,1-Dimethylethyl)amino]-1-(4-hydroxyphenyl)ethanol
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 172 · 172-173.5 °C
- Boiling point
- 361.8 · 361.8±27.0 °C(Predicted)
- Density
- 1.079 · 1.079±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.97 · 9.97±0.26(Predicted)
- form
- solid
- color
- Off-White
- Stability
- Hygroscopic
- Major Application
- pharmaceuticalpharmaceutical small molecule
- InChI
- 1S/C12H19NO2/c1-12(2,3)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,11,13-15H,8H2,1-3H3
- InChIKey
- JOGFUYPGDLRKHD-UHFFFAOYSA-N
- SMILES
- N(C(C)(C)C)CC(O)c1ccc(cc1)O
- FDA UNII
- 4 RM5R3DQXG · 4RM5R3DQXG
- UNSPSC Code
- 41116107 · 41116107
- NACRES
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 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usest-Butylnorsynephrine is a derivative of norsynephrine, an endogenous biogenic amine that is closely related to norepinephrine, which has effects on the adrenergic and dopaminergic system. Structure and activity tudies have shown that t-Butylnorsynephrine may also exhibit effects towards β-adrenergic receptors and β-adrenergic receptor-coupled adenylate cyclase.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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