CAS No.: 68399-79-1 — 2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonic acid (3-[N-（1，1-二甲基-2-羟乙基）]氨基-2-羟丙烷磺酸)

1. Primary Information

English name:	2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonic acid
CAS No.:	68399-79-1
Molecular formula:	C₇H₁₇NO₅S
Molecular weight:	227.28 g/mol
SMILES:	CC(C)(CO)NCC(CS(=O)(=O)O)O
Structural class:
Other identifiers:	3-((1,1-dimethyl-2-hydroxyethyl)amino)-2-hydroxypropanesulfonic acid AMPSO compound

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5g	超纯，99%	56	RT	in stock	-
Kehua Intelligence	25g	超纯，99%	272	RT	in stock	-
Kehua Intelligence	100g	超纯，99%	960	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 30 0 1 0 0 0 0 0999 V2000 3.3678 0.2798 -0.1160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -2.0419 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -0.7481 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 1.7085 0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 0.3756 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 -0.7889 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 0.4714 -0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 0.4913 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.7720 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -0.8168 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3431 -0.6973 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 1.8282 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.3763 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.3338 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -1.6585 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 -0.9273 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.5831 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.8276 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -1.6678 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -0.6585 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 1.9291 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.9300 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 2.6758 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 1.0690 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.6329 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -0.6355 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 1.3002 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.2942 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -2.0364 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 -0.0065 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 2.5095 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

4.2 InChI

InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)

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)