CAS No.: 62571-86-2 — Captopril (卡托普利)

1. Primary Information

English name:	Captopril
CAS No.:	62571-86-2
Molecular formula:	C₉H₁₅NO₃S
Molecular weight:	217.29 g/mol
SMILES:	CC(CS)C(=O)N1CCCC1C(=O)O
Structural class:
Other identifiers:	(S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline Capoten Captopril Lopirin SQ 14,225

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	108	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	64	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	160	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	384	2-8℃	in stock	-
Kehua Intelligence	500g	≥98%	960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 1 0 0 0 0 0999 V2000 -3.5125 0.2892 1.7967 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 1.5602 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 1.9486 0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 0.7789 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.4047 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 0.1139 0.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2349 -1.1252 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -2.1470 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.8319 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.3558 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.3862 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1306 0.9563 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 0.2636 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -0.3717 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.7257 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -1.4843 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.9591 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.9843 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -3.1798 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -2.0789 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -2.3764 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.4257 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 1.2963 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.2878 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.7792 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.9580 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 0.6504 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 2.5110 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -1.0396 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 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 12 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

4.2 InChI

InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

4.3 InChIKey

FAKRSMQSSFJEIM-RQJHMYQMSA-N

4.4 Canonical SMILES

CC(CS)C(=O)N1CCCC1C(=O)O

4.5 Isomeric SMILES

C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)