CAS No.: 4342-03-4 — Dacarbazine (达卡巴嗪)

1. Primary Information

English name:	Dacarbazine
CAS No.:	4342-03-4
Molecular formula:	C₆H₁₀N₆O
Molecular weight:	182.18 g/mol
SMILES:	CN(C)N=NC1=C(NC=N1)C(=O)N
Structural class:
Other identifiers:	5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide Biocarbazine Carboxamide, Dimethyl Imidazole Dacarbazine Decarbazine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	90	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	32	2-8℃	in stock	-
Kehua Intelligence	1g	98%	83	2-8℃	in stock	-
Kehua Intelligence	5g	98%	368	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 -1.3572 2.2355 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -1.2274 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 0.2848 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -1.9372 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.2626 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -0.4360 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 1.4253 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -0.1032 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -0.5667 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -2.3036 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.2298 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -0.4888 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.6249 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -1.2667 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -3.3185 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -0.7553 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.1078 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -1.3972 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 2.1285 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 1.5502 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 2.2166 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.6630 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 2.3623 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxamide

4.2 InChI

InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+

4.3 InChIKey

FDKXTQMXEQVLRF-ZHACJKMWSA-N

4.4 Canonical SMILES

CN(C)N=NC1=C(NC=N1)C(=O)N

4.5 Isomeric SMILES

CN(C)/N=N/C1=C(NC=N1)C(=O)N

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)