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Molecule
Px 478
CAS: 685898-44-6 · C13H20Cl4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 685898-44-6
- Molecular Formula
- C13H20Cl4N2O3
- Molecular Mass
- 394.13 g/mol
Identifiers
CAS Registry Number
685898-44-6
SMILES
Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChI Key
GIGCDIVNDFQKRA-LTCKWSDVSA-N
InChI
InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
Names and Synonyms
- Px 478 Common Name
- L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoamino]-, hydrochloride (1:2) Synonym
- L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoamino]-, dihydrochloride Synonym
- PX 478 Synonym
- (S)-4-(2-Amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)aniline oxide dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.13 g/mol | CAS Common Chemistry |
| 394.1260000000001 g/mol | RDKit | |
| 394.126 g/mol | RDKit | |
| 394.114 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CC=C(C=C1)N(=O)(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GIGCDIVNDFQKRA-LTCKWSDVSA-N | CAS Common Chemistry |
| Name | PX 478 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.38000000000001 Ų | RDKit |
| 86.38 Ų | RDKit | |
| 84.55 Ų | chempirical lib | |
| LogP | 2.7673000000000005 | RDKit |
| 2.7673 | RDKit | |
| Molar Refractivity | 96.58820000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 392.02280321999996 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 |
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200 ppm
180
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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 = 394.13 g/mol. Edit any field — others recompute live.
