CAS No.: 1219798-60-3 — Albuterol (沙丁胺醇-D3)

1. Primary Information

English name:	Albuterol
CAS No.:	1219798-60-3
Molecular formula:	C₁₃H₂₁NO₃
Molecular weight:	239.31 g/mol
SMILES:	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Structural class:
Other identifiers:	2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol Albuterol Albuterol Sulfate Proventil Salbutamol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	100μg/ml	1232	2-8℃	in stock	-
Kehua Intelligence	1mg	CP:≥98%;IE:≥98%atomD	1440	2-8℃	in stock	-
Kehua Intelligence	5mg	CP:≥98%;IE:≥98%atomD	5600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 38 0 1 0 0 0 0 0999 V2000 0.4165 2.7067 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -1.0609 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.7456 -2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.0320 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.8535 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 0.9127 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.8442 -0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7126 -1.7668 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -1.6928 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.0083 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.0629 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 0.1863 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 1.2418 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -0.5340 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -0.3663 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.5216 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -1.4800 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.5711 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 0.3822 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.5864 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 2.4876 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -1.1871 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -2.4562 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -2.3715 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -1.1372 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -2.1403 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -2.5233 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 0.5030 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.6482 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 0.7396 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.0632 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.9298 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 3.2081 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.6569 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -1.8665 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -2.3491 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.3525 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -1.3589 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4.2 InChI

InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)