CAS No.: 305-01-1 — Esculetin (秦皮乙素)

1. Primary Information

English name:	Esculetin
CAS No.:	305-01-1
Molecular formula:	C₉H₆O₄
Molecular weight:	178.14 g/mol
SMILES:	C1=CC(=O)OC2=CC(=C(C=C21)O)O
Structural class:
Other identifiers:	6,7-dihydroxycoumarin aesculetin esculetin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	96	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	216	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	720	Buy now	2-8℃	in stock	-
Kehua Intelligence	5mg	HPLC≥98%	26	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6,7-dihydroxychromen-2-one

4.2 InChI

InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

4.3 InChIKey

ILEDWLMCKZNDJK-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=O)OC2=CC(=C(C=C21)O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -6.10623e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 O -2.59808 1.5 0 0
M  V30 5 O -0.866025 1.5 0 0
M  V30 6 C -5.69986e-16 1 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 1.73205 1.05471e-15 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0 0 0 0
M  V30 12 O 2.59808 -0.5 0 0
M  V30 13 O 2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 11
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 13
M  V30 12 1 9 10
M  V30 13 1 9 12
M  V30 14 2 10 11
M  V30 END BOND
M  V30 END CTAB
M  END

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)