CAS No.: 3464-66-2 — methyl 9H-pyrido[3,4-b]indole-1-carboxylate (1-甲氧甲酰-β-咔巴啉)

1. Primary Information

English name:	methyl 9H-pyrido[3,4-b]indole-1-carboxylate
CAS No.:	3464-66-2
Molecular formula:	C₁₃H₁₀N₂O₂
Molecular weight:	226.23 g/mol
SMILES:	COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	4160	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 29 0 0 0 0 0 0 0999 V2000 -3.9416 -0.2561 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -1.9851 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -1.1491 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.5569 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 1.0684 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 0.4649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 0.0358 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 0.2790 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.9702 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 2.3927 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -1.8239 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 0.0770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -1.2991 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 2.5611 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -0.7709 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.2034 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 -2.0662 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 3.2430 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.0407 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -2.8957 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 0.4629 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -1.9759 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 3.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 -1.8230 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9578 -0.6490 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 -1.8241 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 9H-pyrido[3,4-b]indole-1-carboxylate

4.2 InChI

InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3

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)