CAS No.: 173898-20-9 — 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4-amino-, 1,1-dimethylethyl ester (1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4-amino-, 1,1-dimethylethyl ester)

1. Primary Information

English name:	1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4-amino-, 1,1-dimethylethyl ester
CAS No.:	173898-20-9
Molecular formula:	C₁₂H₁₅N₃O₂
Molecular weight:	233.27 g/mol
SMILES:	CC(C)(C)OC(=O)N1C=CC2=C(C=CN=C21)N
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	1880	-20℃	in stock	-
Kehua Intelligence	500mg	98%	4000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 33 0 0 0 0 0 0 0999 V2000 -2.3081 -0.6335 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.5019 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -0.3600 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 1.6035 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.1908 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.0901 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 0.7656 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -1.2623 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 0.7510 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 0.2677 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -0.7090 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 0.2841 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -1.7257 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -1.9628 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -0.2826 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 1.0861 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 1.9568 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 1.7373 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 0.2459 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 0.9828 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -1.9051 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 -1.8944 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 -0.9243 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 0.2148 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.7164 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 0.9781 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -2.4293 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -2.9411 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 1.4743 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 3.0298 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -0.8848 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -2.1829 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 5 32 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 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

tert-butyl 4-aminopyrrolo[2,3-b]pyridine-1-carboxylate

4.2 InChI

InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4-7H,1-3H3,(H2,13,14)

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)