Back to Search
Molecule
Bendamustine Hydrochloride
CAS: 3543-75-7 · C16H22Cl3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3543-75-7
- Molecular Formula
- C16H22Cl3N3O2
- Molecular Mass
- 394.73 g/mol
Identifiers
CAS Registry Number
3543-75-7
SMILES
Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChI Key
ZHSKUOZOLHMKEA-UHFFFAOYSA-N
InChI
InChI=1S/C16H21Cl2N3O2.ClH/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);1H
Names and Synonyms
- Bendamustine Hydrochloride Synonym
- Purplz Synonym
- 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:1) Synonym
- 2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride Synonym
- 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride Synonym
- IMET 3393 Synonym
- Cytostasan Synonym
- ZIMET 33/93 Synonym
- Bendamustin hydrochloride Synonym
- Bendamustine hydrochloride Synonym
- Ribomustin Synonym
- SDX 105 Synonym
- Treanda Synonym
- Bendit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.73 g/mol | CAS Common Chemistry |
| 394.7300000000001 g/mol | RDKit | |
| 395.729 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CCCC1=NC=2C=C(C=CC2N1C)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C16H21Cl2N3O2.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZHSKUOZOLHMKEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Bendamustine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 3.6864000000000026 | RDKit |
| 3.6864 | RDKit | |
| Molar Refractivity | 102.18880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 393.07775998399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 394.73 g/mol. Edit any field — others recompute live.
