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Bendamustine
CAS: 16506-27-7 | C16H21Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16506-27-7
Molecular Formula:
C16H21Cl2N3O2
Molecular Mass:
358.27 g/mol
Names and Synonyms:
Bendamustine
1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-
2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl-
5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid
ω-[1-Methyl-5-[bis(β-chloroethyl)amino]-2-benzimidazolyl]butyric acid
Bendamustine
4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
Identifiers:
SMILES:
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChI:
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)
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 | 358.27 g/mol | CAS Common Chemistry |
| 358.26900000000006 g/mol | RDKit | |
| 357.10108227200004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=NC=2C=C(C=CC2N1C)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=YTKUWDBFDASYHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bendamustine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.36000000000001 Ų | RDKit |
| LogP | 3.2646000000000024 | RDKit |
| Molar Refractivity | 94.94080000000005 | RDKit |
