API & reference standards

Melphalan

Melphalan is listed in the API and reference-standard collection under CAS 148-82-3. Its represented structure has formula C13H18Cl2N2O2 and a calculated molecular weight of 305.20 g/mol.

2D chemical structure

Chemical identity

Catalog name: Melphalan
Common name: Melphalan
Chemical name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CAS: 148-82-3
SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
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
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Associated API: Melphalan

Record ID: A4af73e7942b1

Computed properties

C13H18Cl2N2O2 Molecular formula

305.205 g/molMolecular weight

304.0745 DaMonoisotopic exact mass

66.56 Å²Topological polar surface area

1.925 Calculated LogP (Wildman–Crippen)

79.4102 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	305.205	45.70
Calculated LogP (Wildman–Crippen)	1.925	41.17
Topological polar surface area	66.56	46.92
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	8	82.26

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H18Cl2N2O2	dimensionless
Molecular weight	305.205	g/mol
Monoisotopic exact mass	304.0745	Da
Topological polar surface area	66.56	Å²
Calculated LogP (Wildman–Crippen)	1.925	dimensionless
Molar refractivity (Wildman–Crippen)	79.4102	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	8	count
Heavy atoms	19	count
Heteroatoms	6	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.4615	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	122.648	Å²
Valence electrons	106	count
Radical electrons	0	count
Bertz complexity	392.1346	index
Balaban J	2.7068	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Melphalan

PDE, HBEL and impurity assessment for Melphalan

For a substance-specific assessment, request a PDE report for Melphalan or explore HBEL derivation for Melphalan. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Melphalan and qualification of impurities related to Melphalan.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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