CAS No.: 73942-87-7 — 7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one (7,8-二甲氧基-1H-苯并[d]氮杂卓-2(3H)-酮)

1. Primary Information

English name:	7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
CAS No.:	73942-87-7
Molecular formula:	C₁₂H₁₃NO₃
Molecular weight:	219.24 g/mol
SMILES:	COC1=C(C=C2C=CNC(=O)CC2=C1)OC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	280	RT	in stock	-
Kehua Intelligence	250mg	98%	24	RT	in stock	-
Kehua Intelligence	1g	98%	40	RT	in stock	-
Kehua Intelligence	5g	98%	136	RT	in stock	-
Kehua Intelligence	25g	98%	480	RT	in stock	-
Kehua Intelligence	100g	98%	1440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 0 0 0 0 0 0999 V2000 -2.8043 1.5645 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -1.0759 -0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 1.8634 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -0.4191 -0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 0.3554 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -0.9750 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 0.8779 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.1972 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.4411 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.7256 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -0.5956 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -1.9217 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 0.8270 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -1.6428 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 2.3072 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.6471 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 1.9221 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.3184 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 2.2286 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -2.4717 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -2.9729 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -2.4701 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -0.4414 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 1.6333 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 2.9632 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 2.9245 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 -2.5136 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -1.9779 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -0.9047 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one

4.2 InChI

InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)

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)