Melphalan hydrochloride

C₁₃H₁₉Cl₃N₂O₂CAS 3223-07-2341.66 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Primary amine Tertiary amine

Properties

Molecular formula: C₁₃H₁₉Cl₃N₂O₂
Molar mass: 341.66 g/mol
Exact mass: 340.0512 Da
Melting point: 175–178 °C
logP: 2.35Crippen estimate
Polar surface area: 66.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300+H310+H330 Fatal if swallowed, in contact with skin or if inhaled16.7% of notifiers
H300 Fatal if swallowed100% of notifiers
H310 Fatal in contact with skin66.7% of notifiers
H317 May cause an allergic skin reaction16.7% of notifiers
H330 Fatal if inhaled66.7% of notifiers
H340 May cause genetic defects100% of notifiers
H350 May cause cancer100% of notifiers
H360 May damage fertility or the unborn child16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H361d Suspected of damaging the unborn child16.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure16.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3223-07-2

SMILES

Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, hydrochloride (1:1)
Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, monohydrochloride, L-
L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, monohydrochloride
4-Bis(2-chloroethyl)amino-L-phenylalanine hydrochloride
Phelinun

Work with Melphalan hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Melphalan148-82-3Free base

Similar compounds

4-Chloro-D-phenylalanine hydrochloride147065-05-264 % similar Tyrosine hydrochloride16870-43-263 % similar 4-Amino-3-phenyl-L-alanine monohydrochloride62040-55-561 % similar PX 478685898-44-661 % similar 4-Fluoro-D-phenylalanine hydrochloride122839-52-560 % similar (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-857 % similar 4-Bromophenylalanine14091-15-757 % similar 4-Chloro-L-phenylalanine14173-39-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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