chempirical

Px 478

C13H20Cl4N2O3CAS 685898-44-6394.11 g/mol

Open in Covalent MOL file
HClHClH2NN+O−ClClOHO
Alkyl halideCarboxylic acidPrimary amineQuaternary ammonium

Properties

Molecular formula
C13H20Cl4N2O3
Molar mass
394.11 g/mol
Exact mass
392.0228 Da
logP
2.77Crippen estimate
Polar surface area
86.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
685898-44-6
SMILES
Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIKey
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

Weigh it out

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Names and synonyms

3 names
  • L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoamino]-, hydrochloride (1:2)
  • L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoamino]-, dihydrochloride
  • (S)-4-(2-Amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)aniline oxide dihydrochloride

Work with Px 478

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Melphalan hydrochloride3223-07-261 % similar Tyrosine hydrochloride16870-43-257 % similar L-Phenylalanine, 4-amino-, hydrochloride (1:1)62040-55-556 % similar 4-Fluoro-D-phenylalanine hydrochloride122839-52-555 % similar 4-Chloro-L-phenylalanine14173-39-852 % similar 4-Chloro-dl-phenylalanine7424-00-252 % similar Alanine, 3-(P-acetylphenyl)-, hydrochloride, L-20299-31-452 % similar D-Tyrosine556-02-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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