CAS No.: 40180-04-9 — Tienilic acid (替宁酸)

1. Primary Information

English name:	Tienilic acid
CAS No.:	40180-04-9
Molecular formula:	C₁₃H₈Cl₂O₄S
Molecular weight:	331.2 g/mol
SMILES:	C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
Structural class:
Other identifiers:	Acid, Thienylic Acid, Tienilic ANP 3624 ANP-3624 ANP3624

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	256	-20℃	in stock	-
Kehua Intelligence	100mg	98%	480	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 1.1718 -2.1234 -1.6241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -1.9104 -1.6876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 0.1952 0.2104 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -0.3284 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -1.6205 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 2.1911 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -0.0513 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -0.6194 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.4381 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.2418 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0935 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -0.6808 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -1.1512 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.1842 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 0.3486 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 1.4185 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 0.9875 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 2.1767 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 1.6232 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 0.9466 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.5815 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 0.7356 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.6823 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 1.3737 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 1.6471 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 3.0820 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 1.9893 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 2.1932 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid

4.2 InChI

InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,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)