Hydroxy Melphalan

CAT: 0926-LCA73301-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-LCA73301-01Size:2 mg

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CAS Number

61733-01-5

Smiles

C1=CC (=CC=C1C[C@@H] (C (=O) O) N) N (CCO) CCCl

Molecular Formula

C13H19ClN2O3

Molecular Weight

286.75 g/mol

Controlled

Chemical Information

Monohydroxymelphalan

Hydroxymelphalan is a phenylalanine derivative.

CAS Number	61733-01-5
PubChem CID	11219908
IUPAC Name	(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
Molecular Formula	C13H19ClN2O3
Molecular Weight	286.75
XLogP	-1.8
Topological Polar Surface Area	86.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	19
Formal Charge	0
Complexity	271

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCCl

InChI

InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1

InChIKey

CPWJECQKVRUIOI-LBPRGKRZSA-N

Chemical Structure

2D Structure

CAS: 61733-01-5

CID: 11219908

Formula: C13H19ClN2O3

MW: 286.75

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.75
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	286.1084202
Monoisotopic Mass	286.1084202
Topological Polar Surface Area	86.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	271
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes