CAS No.: 294-90-6 — 1,4,7,10-Tetraazacyclododecane (轮环藤宁)

1. Primary Information

English name:	1,4,7,10-Tetraazacyclododecane
CAS No.:	294-90-6
Molecular formula:	C₈H₂₀N₄
Molecular weight:	172.27 g/mol
SMILES:	C1CNCCNCCNCCN1
Structural class:
Other identifiers:	1,4,7,10-tetraazacyclododecane cyclen tetraaza-12-crown-4 tris acetic acid-1,4,7,10-tetraazacyclododecane

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	Purity≥98%	240	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	32	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	56	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	192	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 32 0 0 0 0 0 0 0999 V2000 -2.9160 -0.0594 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 2.4676 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.4631 0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 0.0884 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -1.2457 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 1.7122 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -1.9511 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 1.0513 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 1.6260 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -1.3177 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.9377 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -1.8461 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -1.9649 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -1.0077 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 2.4248 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 0.9899 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 1.8295 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 0.5948 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -1.9110 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -1.5035 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -2.9405 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.4821 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -1.8096 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -3.0302 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 1.7090 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 0.4815 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 2.2754 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 0.9161 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 0.3805 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.0442 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.7750 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 0.2430 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,4,7,10-tetrazacyclododecane

4.2 InChI

InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2

4.3 InChIKey

QBPPRVHXOZRESW-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CNCCNCCNCCN1

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)