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Tolvaptan open ring

CAT: 1596-AR-T02608-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02608-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1587638-01-4
Synonyms
N- (4-chloro-2- (1,4-dihydroxybutyl) phenyl) -2-methyl-4- (2-methylbenzamido) benzamide
Molecular Formula
C26H27ClN2O4
Molecular Weight
466.96
API Name
Tolvaptan

Chemical Information

Tolvaptan metabolite DM-4104
CAS Number1587638-01-4
PubChem CID145722611
IUPAC NameN-[4-chloro-2-(1,4-dihydroxybutyl)phenyl]-2-methyl-4-[(2-methylbenzoyl)amino]benzamide
Molecular FormulaC26H27ClN2O4
Molecular Weight467.0
XLogP4.7
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity648
SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(CCCO)O)C
InChI
InChI=1S/C26H27ClN2O4/c1-16-6-3-4-7-20(16)25(32)28-19-10-11-21(17(2)14-19)26(33)29-23-12-9-18(27)15-22(23)24(31)8-5-13-30/h3-4,6-7,9-12,14-15,24,30-31H,5,8,13H2,1-2H3,(H,28,32)(H,29,33)
InChIKey
REAJDTVMDVXFQN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tolvaptan metabolite DM-4104
CAS: 1587638-01-4
CID: 145722611
Formula: C26H27ClN2O4
MW: 467.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.0
XLogP34.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass466.1659350
Monoisotopic Mass466.1659350
Topological Polar Surface Area98.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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