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Nimustine
CAS: 42471-28-3 | C9H13ClN6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42471-28-3
Molecular Formula:
C9H13ClN6O2
Molecular Mass:
272.70 g/mol
Names and Synonyms:
Nimustine
Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-
N′-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitrosourea
Nimustine
NSC 245382
1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea
Identifiers:
SMILES:
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1
InChI:
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
Key Properties
Melting Point
125 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.70 g/mol | CAS Common Chemistry |
| 272.6959999999999 g/mol | RDKit | |
| 272.078851336 g/mol | RDKit | |
| Canonical SMILES | O=NN(C(=O)NCC1=CN=C(N=C1N)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VFEDRRNHLBGPNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C (decomp) | CAS Common Chemistry |
| Name | Nimustine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.78999999999999 Ų | RDKit |
| LogP | 0.83379 | RDKit |
| Molar Refractivity | 66.1682 | RDKit |
