CAS No.: 58-14-0 — Pyrimethamine (乙胺嘧啶)

1. Primary Information

English name:	Pyrimethamine
CAS No.:	58-14-0
Molecular formula:	C₁₂H₁₃ClN₄
Molecular weight:	248.71 g/mol
SMILES:	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
Structural class:
Other identifiers:	Chloridin Daraprim Malocide Pyrimethamine Tindurine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	144	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	34	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	121	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	307	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 0 0 0 0 0 0999 V2000 5.3314 0.1055 0.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.9466 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 1.4132 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 2.5708 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.2531 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2127 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.9236 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -2.2366 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.1877 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.3636 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -0.0688 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.4194 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -3.0276 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.2393 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.0940 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.3943 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 0.1376 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -2.1290 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.8320 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.2439 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 0.6208 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -3.2104 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -3.9990 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.5113 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.2938 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 0.5763 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 2.7167 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 3.3900 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -0.6038 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 1.1196 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

4.2 InChI

InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

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)