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Chlorambucil
CAS: 305-03-3 | C14H19Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
305-03-3
Molecular Formula:
C14H19Cl2NO2
Molecular Mass:
304.22 g/mol
Names and Synonyms:
Chlorambucil
γ-[p-Bis(2-chloroethyl)aminophenyl]butyric acid
Chlorambucil
Chloraminophene
Chlorobutine
γ-[p-Di(2-chloroethyl)aminophenyl]butyric acid
Leukeran
Chlorbutin
Amboclorin
NSC 3088
Ambochlorin
Linfolizin
Ecloril
Linfolysin
Lympholysin
Leukeran Tablets
NCI 3088
4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoic acid
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-
Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-
4-[Bis(2-chloroethyl)amino]benzenebutanoic acid
CB 1348
4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid
Identifiers:
SMILES:
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChI:
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
Key Properties
Melting Point
64-66 °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 | 304.22 g/mol | CAS Common Chemistry |
| 304.217 g/mol | RDKit | |
| 303.07928420800005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CC=C(C=C1)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | Chlorambucil | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| LogP | 3.377900000000002 | RDKit |
| Molar Refractivity | 80.66880000000005 | RDKit |
