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K-8986

CAT: 0013-GTR19208445-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208445-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
K-8986 is a selective histamine H1 receptor antagonist for research use. It is a valuable tool compound for investigating allergic responses, inflammation, and anaphylaxis in both in vitro binding assays and in vivo pharmacological studies.
CAS Number
1335112-55-4
Smiles
OC (=O) \C=C/C (O) =O.CCOCCn1c (CN2CCN (CCCOc3ccc4NC (=O) CSc4c3) CC2) nc2ccccc12
Molecular Formula
C32H41N5O7S
Molecular Weight
639.768
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Z)-but-2-enedioic acid;7-[3-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
CAS Number1335112-55-4
PubChem CID154730634
IUPAC Name(Z)-but-2-enedioic acid;7-[3-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
Molecular FormulaC32H41N5O7S
Molecular Weight639.8
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count45
Formal Charge0
Complexity828
SMILES
CCCOCCN1C2=CC=CC=C2N=C1CN3CCN(CC3)CCCOC4=CC5=C(C=C4)NC(=O)CS5.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C28H37N5O3S.C4H4O4/c1-2-16-35-18-15-33-25-7-4-3-6-23(25)29-27(33)20-32-13-11-31(12-14-32)10-5-17-36-22-8-9-24-26(19-22)37-21-28(34)30-24;5-3(6)1-2-4(7)8/h3-4,6-9,19H,2,5,10-18,20-21H2,1H3,(H,30,34);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
WQTKHCWABOYNCB-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of (Z)-but-2-enedioic acid;7-[3-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
CAS: 1335112-55-4
CID: 154730634
Formula: C32H41N5O7S
MW: 639.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight639.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass639.27266984
Monoisotopic Mass639.27266984
Topological Polar Surface Area172 Ų
Heavy Atom Count45
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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