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Tianeptine 50mg

CAT: 0628-A11598-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A11598-50Size:50 mg
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CAS Number
1632032-53-1

Chemical Information

3-((4-Methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic acid

LB-100 is under investigation in clinical trial NCT03886662 (A Study of LB-100 in Patients With Low or Intermediate-1 Risk Myelodysplastic Syndromes (MDS)).

CAS Number1632032-53-1
PubChem CID45101433
IUPAC Name(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Molecular FormulaC13H20N2O4
Molecular Weight268.31
XLogP-3
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity392
SMILES
CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3
InChI
InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1
InChIKey
JUQMLSGOTNKJKI-IZUQBHJASA-N
Chemical Structure
2D Structure
2D structure of 3-((4-Methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic acid
CAS: 1632032-53-1
CID: 45101433
Formula: C13H20N2O4
MW: 268.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.31
XLogP3-3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass268.14230712
Monoisotopic Mass268.14230712
Topological Polar Surface Area70.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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