CAS No.: 56491-86-2 — 2-[4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (1,4,7-TRIAZACYCLONONANE-N,N',N''-TRIACETIC ACID)

1. Primary Information

English name:	2-[4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CAS No.:	56491-86-2
Molecular formula:	C₁₂H₂₁N₃O₆
Molecular weight:	303.31 g/mol
SMILES:	C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O
Structural class:
Other identifiers:	1,4,7-triazacyclononane-N,N',N''-triacetic acid 67Ga-9N3 NOTA

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	95%	268	-20℃	in stock	-
Kehua Intelligence	5mg	95%	448	-20℃	in stock	-
Kehua Intelligence	10mg	95%	716	-20℃	in stock	-
Kehua Intelligence	25mg	95%	1254	-20℃	in stock	-
Kehua Intelligence	100mg	95%	3942	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 42 0 0 0 0 0 0 0999 V2000 4.4145 -0.9122 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 4.1912 -0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -3.3053 -0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.3228 -1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.2879 -1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -1.7369 -1.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.9072 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 1.6519 0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -0.8039 0.7799 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -1.9821 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.6761 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.2057 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 1.6071 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.2927 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 1.3661 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -1.7543 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 2.9223 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.1961 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.9148 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 3.0713 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -2.0847 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -2.4554 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -2.7441 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.1520 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.6236 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -0.0310 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.2367 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 1.9028 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 2.3179 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.0185 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 0.8078 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.2705 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 1.0359 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -2.1994 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -2.5699 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 3.7712 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.9533 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -1.7190 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 -0.3286 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -0.3740 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 4.2818 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 -3.8656 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 40 1 0 0 0 0 2 20 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

4.2 InChI

InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)

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)