CAS No.: 524684-52-4 — Prinaberel (ERB 041)

1. Primary Information

English name:	Prinaberel
CAS No.:	524684-52-4
Molecular formula:	C₁₅H₁₀FNO₃
Molecular weight:	271.24 g/mol
SMILES:	C=CC1=C2C(=CC(=C1)O)N=C(O2)C3=CC(=C(C=C3)O)F
Structural class:
Other identifiers:	ERB 041 ERB-041 ERB041

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	600	RT	in stock	-
Kehua Intelligence	10mg	98%	880	RT	in stock	-
Kehua Intelligence	50mg	98%	2880	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 32 0 0 0 0 0 0 0999 V2000 4.9326 -1.7962 -0.0978 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 0.7760 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -2.0129 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 0.8060 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4792 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 0.2414 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -1.1385 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -0.3159 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 0.9239 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -0.0282 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.9256 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.1240 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -1.2724 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -1.0698 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 1.2950 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 2.3680 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -0.7903 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.5744 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 0.5318 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 3.1885 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -3.0082 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 0.5892 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -2.1082 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 2.1353 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 2.8376 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 2.6061 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -1.4137 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 4.2640 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 2.8101 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 -0.0357 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

4.2 InChI

InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2

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)