CAS No.: 1204-06-4 — 3-Indoleacrylic acid (吲哚-3-丙烯酸)

1. Primary Information

English name:	3-Indoleacrylic acid
CAS No.:	1204-06-4
Molecular formula:	C₁₁H₉NO₂
Molecular weight:	187.19 g/mol
SMILES:	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Structural class:
Other identifiers:	3-indolylacrylic acid indole acrylic acid indoleacrylic acid indoleacrylic acid, (E)-isomer indoleacrylic acid, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	240	2~8℃	in stock	-
Kehua Intelligence	1g	BR，98%	52	2~8℃	in stock	-
Kehua Intelligence	5g	BR，98%	192	2~8℃	in stock	-
Kehua Intelligence	25g	BR，98%	792	2~8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 24 0 0 0 0 0 0 0999 V2000 -4.9089 -0.4652 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 1.5905 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -2.0121 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 0.1997 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -0.8107 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -0.4374 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 1.5430 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.5437 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 0.1702 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.7961 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -0.4322 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 0.3735 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -2.9211 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 2.3592 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -1.3440 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 1.2594 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 2.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 1.0380 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -1.5124 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7610 0.0211 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-3-(1H-indol-3-yl)prop-2-enoic acid

4.2 InChI

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

4.3 InChIKey

PLVPPLCLBIEYEA-AATRIKPKSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O

4.5 Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)/C=C/C(=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)