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Carmustine
CAS: 154-93-8 | C5H9Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-93-8
Molecular Formula:
C5H9Cl2N3O2
Molecular Mass:
214.05 g/mol
Names and Synonyms:
Carmustine
Urea, N,N′-bis(2-chloroethyl)-N-nitroso-
Urea, 1,3-bis(2-chloroethyl)-1-nitroso-
N,N′-Bis(2-chloroethyl)-N-nitrosourea
BCNU
1,3-Bis(2-chlorethyl)-1-nitrosourea
Carmustine
1,3-Bis(β-chloroethyl)-1-nitrosourea
NSC 409962
Carmustin
1,3-Bis(2-chloroethyl)-1-nitrosourea
BiCNU
Gliadel
Becenun
SK 27702
SRI 1720
Nitrumon
FDA 0345
Carmubris
DTI 015
Gliadel Wafer
1,3-Bis(2-chloroethyl)nitrosourea
Becenum
Identifiers:
SMILES:
O=NN(CCCl)C(O)=NCCCl
InChI:
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
Key Properties
Melting Point
31 °C
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 | 214.05 g/mol | CAS Common Chemistry |
| 214.052 g/mol | RDKit | |
| 213.007181888 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carmustine | CAS Common Chemistry |
| Canonical SMILES | O=NN(C(=O)NCCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | Carmustine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| LogP | 1.3614000000000002 | RDKit |
| Molar Refractivity | 48.87180000000002 | RDKit |
