Melphalan

C₁₃H₁₈Cl₂N₂O₂CAS 148-82-3305.20 g/mol

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Alkyl halide Carboxylic acid Primary amine Tertiary amine

Properties

Molecular formula: C₁₃H₁₈Cl₂N₂O₂
Molar mass: 305.20 g/mol
Exact mass: 304.0745 Da
Melting point: 182–183 °C (decomposes)
Water solubility: < 1 g/L (22.2 °C)
logP: 1.93Crippen estimate
Polar surface area: 66.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H310 Fatal in contact with skin86.4% of notifiers
H330 Fatal if inhaled86.4% of notifiers
H340 May cause genetic defects13.6% of notifiers
H350 May cause cancer100% of notifiers
H361 Suspected of damaging fertility or the unborn child93.2% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

148-82-3

SMILES

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

InChIKey

SGDBTWWWUNNDEQ-LBPRGKRZSA-N

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

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Names and synonyms

22 names · show all

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
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

Work with Melphalan

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 hydrochloride3223-07-292 % similar 4-Bromophenylalanine14091-15-761 % similar 4-Chloro-L-phenylalanine14173-39-861 % similar 4-Chloro-dl-phenylalanine7424-00-261 % similar D-Tyrosine556-02-560 % similar Dl-tyrosine556-03-660 % similar Tyrosine60-18-460 % similar 4-Amino-dl-phenylalanine2922-41-059 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook