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(R) - (+) -Tolvaptan

CAT: 0024-sc-474040Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-474040Size:2.5 mg
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CAS Number
331947-66-1

Chemical Information

Samsca

(R)-tolvaptan is the (R)-enantiomer of tolvaptan. It is an enantiomer of a (S)-tolvaptan.

CAS Number331947-66-1
PubChem CID443894
IUPAC NameN-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
Molecular FormulaC26H25ClN2O3
Molecular Weight448.9
XLogP4.8
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity673
SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCC[C@H](C4=C3C=CC(=C4)Cl)O)C
InChI
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKey
GYHCTFXIZSNGJT-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of Samsca
CAS: 331947-66-1
CID: 443894
Formula: C26H25ClN2O3
MW: 448.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.9
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass448.1553704
Monoisotopic Mass448.1553704
Topological Polar Surface Area69.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity673
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B2300-5Tolvaptan

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