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Melphalan
CAS: 148-82-3 | C13H18Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148-82-3
Molecular Formula:
C13H18Cl2N2O2
Molecular Mass:
305.21 g/mol
Names and Synonyms:
Melphalan
L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-
Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, L-
4-[Bis(2-chloroethyl)amino]-L-phenylalanine
CB 3025
NSC 8806
Alkeran
Melphalan
L-Sarcolysin
L-Sarkolysin
L-Sarcolysine
L-Phenylalanine mustard
Phenylalanine mustard
3025CB
L-PAM
Levofalan
Levofolan
Levopholan
Alanine nitrogen mustard
Melfalan
Sarcoclorin
L-Phenylalanine mustard hydrochloride
NSC 241286
67: PN: WO2010011890 PAGE: 37 claimed protein
Identifiers:
SMILES:
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChI:
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Key Properties
Melting Point
182-183 °C (decomp)
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 | 305.21 g/mol | CAS Common Chemistry |
| 305.205 g/mol | RDKit | |
| 304.07453317599993 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(C=C1)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C (decomp) | CAS Common Chemistry |
| Name | Melphalan | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.56 Ų | RDKit |
| LogP | 1.925 | RDKit |
| Molar Refractivity | 79.41020000000003 | RDKit |
