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191732-72-6

Basic Information
CAS No.: 191732-72-6
Name: Lenalidomide
Article Data: 62
Cas Database
Molecular Structure:
Molecular Structure of 191732-72-6 (Lenalidomide)
Formula: C13H13N3O3
Molecular Weight: 259.265
Synonyms: Lenalidomide(other anti-cancers);Revlimid (lenalidomide);Revlimid (lenalidomide)/191732-72-6;Lenalidomide ;3-(7-Amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;Revlimid;
EINECS: 691-297-1
Density: 1.46 g/cm3
Melting Point: 269-271 °C
Boiling Point: 614 °C at 760 mmHg
Flash Point: 325.1 °C
Solubility: N/A
Appearance: yellow solid
Hazard Symbols: Xi
Risk Codes: 20/21/22
Safety: 36/37
Transport Information: N/A
PSA: 92.50000
LogP: 0.87770
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Specification

1. Introduction of Lenalidomide
Lenalidomide is one kind of yellow solid or powder. The IUPAC Name of this chemical is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione. Besides, Lenalidomide belongs to Molecular Targeted Antineoplastic; Intermediates & Fine Chemicals; Pharmaceuticals. Its Classification Code is Antineoplastic Agents; Immunomulator intended for use in the treatment of multiple myeloma, myelodysplastic syndromes, solid tumors including glioma and metastatic melanoma, Crohn's disease, and heart failure. Lenalidomide is soluble in organic solvent/water mixtures, and buffered aqueous solvents.

2. Properties of Lenalidomide
Physical properties about Lenalidomide are:
(1)Melting Point: 269-271°C; (2)Boiling point: 614 °C at 760 mmHg; (3)Flash Point: 325.1 °C; (4)Density: 1.46 g/cm3; (5)Index of Refraction: 1.672; (6)Molar Refractivity: 66.45 cm3;(7)Molar Volume: 177.4 cm3; (8)Surface Tension: 73.2 dyne/cm; (9)Enthalpy of Vaporization: 91.11 kJ/mol; (10)Vapour Pressure: 5.2E-15 mmHg at 25°C; (11)XLogP3-AA: -0.5; (12)H-Bond Donor: 2; (13)H-Bond Acceptor: 4; (14)Rotatable Bond Count: 1; (15)Tautomer Count: 8; (16)Exact Mass: 259.095691; (17)MonoIsotopic Mass: 259.095691; (18)Topological Polar Surface Area: 92.5; (19)Heavy Atom Count: 19; (20)Formal Charge: 0; (21)Complexity: 437; (22)Isotope Atom Count: 0; (23)Defined Atom Stereocenter Count: 0; (24)Undefined Atom Stereocenter Count: 1; (25)Defined Bond Stereocenter Count: 0; (26)Undefined Bond Stereocenter Count: 0; (27)Covalently-Bonded Unit Count: 1; (28)Feature 3D Acceptor Count: 3; (29)Feature 3D Donor Count: 2; (30)Feature 3D Cation Count: 1; (31)Feature 3D Ring Count: 3; (32)Effective Rotor Count: 2.2; (33)Conformer Sampling RMSD: 0.6.

3. Structure Descriptors of Lenalidomide
(1)Canonical SMILES: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
(2)InChI: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)  
(3)InChIKey: GOTYRUGSSMKFNF-UHFFFAOYSA-N
(4)Smiles: N1C([C@@H](CCC1=O)N1C(c2cccc(c2C1)N)=O)=O

4. Uses of Lenalidomide
Lenalidomide (CAS NO.191732-72-6) is used for immunomodulatory drug, analog of THALIDOMIDE. It was initially intended as a treatment for multiple myeloma, for which thalidomide is an accepted therapeutic modality, but has also shown efficacy in the hematological disorders known as the myelodysplastic syndromes.