CAS No.: 13010-47-4 — Lomustine (洛莫司汀)

1. Primary Information

English name:	Lomustine
CAS No.:	13010-47-4
Molecular formula:	C₉H₁₆ClN₃O₂
Molecular weight:	233.69 g/mol
SMILES:	C1CCC(CC1)NC(=O)N(CCCl)N=O
Structural class:
Other identifiers:	Belustine CCNU Cecenu CeeNU Lomustine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	128	-20℃	in stock	-
Kehua Intelligence	250mg	≥98%	280	-20℃	in stock	-
Kehua Intelligence	1g	≥98%	840	-20℃	in stock	-
Kehua Intelligence	5g	≥98%	1680	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 0 0 0 0 0 0999 V2000 5.4639 0.8671 0.1850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 1.8292 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -2.4947 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.0797 0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.3242 -0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -1.7795 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 0.9156 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 1.1780 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 0.3041 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -0.0601 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.9327 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -0.6438 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 0.6132 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.0913 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 0.3568 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.8787 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 1.5334 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 1.9797 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.0552 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 0.0398 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -0.8208 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 0.2025 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.2747 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -1.7550 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 0.0609 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 -1.5657 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -0.9244 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -0.6511 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 1.0143 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5410 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.1479 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 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 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

4.2 InChI

InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

4.3 InChIKey

GQYIWUVLTXOXAJ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CCC(CC1)NC(=O)N(CCCl)N=O

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)