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Molecule
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
Identifiers
CAS Registry Number
16506-27-7
SMILES
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChI Key
YTKUWDBFDASYHO-UHFFFAOYSA-N
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)
Names and Synonyms
- Bendamustine Synonym
- 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl- Synonym
- 2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl- Synonym
- 5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid Synonym
- ω-[1-Methyl-5-[bis(β-chloroethyl)amino]-2-benzimidazolyl]butyric acid Synonym
- Bendamustine Synonym
- 4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.27 g/mol | CAS Common Chemistry |
| 358.26900000000006 g/mol | RDKit | |
| 358.269 g/mol | RDKit | |
| 359.271 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.36000000000001 Ų | RDKit |
| 58.36 Ų | RDKit | |
| LogP | 3.2646000000000024 | RDKit |
| 3.2646 | RDKit | |
| Molar Refractivity | 94.94080000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 357.10108227200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 358.27 g/mol. Edit any field — others recompute live.
