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Molecule
Melphalan Hydrochloride
CAS: 3223-07-2 · C13H19Cl3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3223-07-2
- Molecular Formula
- C13H19Cl3N2O2
- Molecular Mass
- 341.67 g/mol
Identifiers
CAS Registry Number
3223-07-2
SMILES
Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChI Key
OUUYBRCCFUEMLH-YDALLXLXSA-N
InChI
InChI=1S/C13H18Cl2N2O2.ClH/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);1H/t12-;/m0./s1
Names and Synonyms
- Melphalan Hydrochloride Common Name
- L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, hydrochloride (1:1) Synonym
- Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, monohydrochloride, L- Synonym
- L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, monohydrochloride Synonym
- Melphalan hydrochloride Synonym
- 4-Bis(2-chloroethyl)amino-L-phenylalanine hydrochloride Synonym
- Phelinun Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.67 g/mol | CAS Common Chemistry |
| 341.666 g/mol | RDKit | |
| 341.657 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CC=C(C=C1)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H18Cl2N2O2.ClH/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);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUUYBRCCFUEMLH-YDALLXLXSA-N | CAS Common Chemistry |
| Melting Point | 175-178 °C | CAS Common Chemistry |
| Name | Melphalan hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 |
| 66.33 Ų | chempirical lib | |
| LogP | 2.3468 | RDKit |
| Molar Refractivity | 86.65820000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 340.05121088799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 341.67 g/mol. Edit any field — others recompute live.
