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JNJ31001074AAC

CAT: 1410-M39426-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Bavisant dihydrochloride hydrate (JNJ31001074AAC) is a highly selective, orally active antagonist of the human H3 receptor with a novel mechanism of action, involving wakefulness and cognition, with potential as a treatment for ADHD.
CAS Number
1103522-80-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
420.38
Molecular Formula
C19H31Cl2N3O3
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Bavisant Dihydrochloride

See also: Bavisant (has active moiety).

CAS Number1103522-80-0
PubChem CID56843503
IUPAC Name(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;hydrate;dihydrochloride
Molecular FormulaC19H31Cl2N3O3
Molecular Weight420.4
Topological Polar Surface Area37
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity418
SMILES
C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.O.Cl.Cl
InChI
InChI=1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2
InChIKey
BLFBQJUVAGIUBL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bavisant Dihydrochloride
CAS: 1103522-80-0
CID: 56843503
Formula: C19H31Cl2N3O3
MW: 420.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass419.1742472
Monoisotopic Mass419.1742472
Topological Polar Surface Area37 Ų
Heavy Atom Count27
Formal Charge0
Complexity418
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19259953-01JNJ31001074AAC

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