Salbutamon

HCID 11601134

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Basic information

CAS: 156547-62-5
Standard SMILES: CC(C)(C)NCC(=O)c1ccc(O)c(CO)c1
InChIKey: WHJAFZHZZCVHJI-UHFFFAOYSA-N
Molecular formula: C13H19NO3
Average molar mass: 237.29 g/mol
Monoisotopic mass: 237.13649347

Names & identifiers

Preferred name: Salbutamon
IUPAC: 2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
English name: 2-[(1,1-Dimethylethyl) amino]-1-[4-OH-3-(hydroxymethyl)phenyl]ethan-1-one
Molecular formula: C13H19NO3
Molecular weight: 237.29

Names & synonyms

Salbutamon156547-62-5AlbuteroneSalbutamoneUNII-T0IO19163JT0IO19163JEthanone, 2-[(1,1-dimethylethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-DTXSID601660952-((1,1-Dimethylethyl)amino)-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethanoneEthanone, 2-((1,1-dimethylethyl)amino)-1-(4-hydroxy-3-(hydroxymethyl)phenyl)-Salbutamol Impurity JSALBUTAMOL IMPURITY J (EP IMPURITY)

Show more names

Albuterol EP Impurity J TFAAlbuterol Related CoMpound BSalbutamol Related Substance BSalbutamol Sulphate EP Impurity-J2-TERT-BUTYLAMINO-1-(4-HYDROXY-3-HYDROXYMETHYLPHENYL)-ETHANONE2-(tert-Butylamino)-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one2-[(1,1-Dimethylethyl) amino]-1-[4-OH-3-(hydroxymethyl)phenyl]ethan-1-one

SALBUTAMOL IMPURITY J [EP IMPURITY]SALBUTAMOL SULFATE IMPURITY J (EP IMPURITY)SALBUTAMOL SULFATE IMPURITY J [EP IMPURITY]2-[(1,1-Dimethylethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanoneRefChem:55993Salbutamol sulfate impurity JDTXCID10885862-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone

Database identifiers

CAS: 156547-62-5
PubChem CID: 11601134
DTXSID: DTXSID60166095
UNII: T0IO19163J
EC Number: 998-906-2
Nikkaji: J1.623.165G

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 260

Physicochemical properties

Boiling point: 376.8 · 376.8±21.0 °C(Predicted)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.44 · 7.44±0.20(Predicted)
form: powder
Major Application: pharmaceuticalpharmaceutical small molecule
InChI: 1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,14-16H,7-8H2,1-3H3
InChIKey: WHJAFZHZZCVHJI-UHFFFAOYSA-N
SMILES: N(C(C)(C)C)CC(=O)c1cc(c(cc1)O)CO
FDA UNII: 0 IO19163J · T0IO19163J
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501

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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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%)

Safety data

wgk: WGK 3
hs_code: 2922504500
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications

UsesSalbutamol ketone impurity BP Reference standard, intended for use in laboratory tests only as specifically prescribed in the British Pharmacopoeia. Also used in monographs such as:Salbutamol InjectionSalbutamol Nebuliser Solution

Suppliers34 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海策嵘生物科技有限公司[email protected]

Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]

深圳市简一生物科技有限公司0755-84826604 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

Related reactions

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Compound notes

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