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Tolvaptan ?-Hydroxybutanoic Acid Impurity

CAT: 1596-AR-T02615-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
1346599-75-4
Synonyms
4- (5-chloro-2- (2-methyl-4- (2-methylbenzamido) benzamido) phenyl) -4-hydroxybutanoic acid
Molecular Formula
C26H25ClN2O5
Molecular Weight
480.95
API Name
Tolvaptan

Chemical Information

DM-4107

DM-4107 is a 4-hydroxy monocarboxylic acid that is 4-hydroxybutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An hydroxybutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has a role as a drug metabolite. It is a 4-hydroxy monocarboxylic acid and a benzenedicarboxamide. It is functionally related to a tolvaptan.

CAS Number1346599-75-4
PubChem CID71752622
IUPAC Name4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-hydroxybutanoic acid
Molecular FormulaC26H25ClN2O5
Molecular Weight480.9
XLogP4.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(CCC(=O)O)O)C
InChI
InChI=1S/C26H25ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
InChIKey
AJMZAIPORREFDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DM-4107
CAS: 1346599-75-4
CID: 71752622
Formula: C26H25ClN2O5
MW: 480.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.9
XLogP34.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass480.1451996
Monoisotopic Mass480.1451996
Topological Polar Surface Area116 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
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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