CAS No.: 154048-89-2 — (4-Iodo-pyridin-3-YL)-carbamic acid tert-butyl ester ((4-IODO-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER)

1. Primary Information

English name:	(4-Iodo-pyridin-3-YL)-carbamic acid tert-butyl ester
CAS No.:	154048-89-2
Molecular formula:	C₁₀H₁₃IN₂O₂
Molecular weight:	320.13 g/mol
SMILES:	CC(C)(C)OC(=O)NC1=C(C=CN=C1)I
Structural class:
Other identifiers:	4-(1a,6-dihydro-1H-cyclopropa(a)inden-6a-yl)-1H-imidazole F 14805 F-14805 F14805

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	44	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	68	2-8℃	in stock	-
Kehua Intelligence	1g	98%	136	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 2.3899 -3.0348 -0.0005 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -0.7023 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 1.3777 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -0.5791 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 1.8235 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -0.1004 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 0.7617 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 -1.2269 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 0.7487 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 0.1583 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -0.1019 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -0.9501 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 1.2592 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.4072 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 0.2361 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 1.0010 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7253 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 -1.8758 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 -1.8659 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 -0.8423 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 1.7047 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 0.9996 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 0.2068 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -1.5909 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 2.0145 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -1.0242 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 1.4469 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

tert-butyl N-(4-iodopyridin-3-yl)carbamate

4.2 InChI

InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-6-12-5-4-7(8)11/h4-6H,1-3H3,(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)