H4R antagonist 1

CAT: 0926-EHC37554-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-EHC37554-01Size:5 mg

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CAS Number

1429375-54-1

Smiles

CNC1CN (C1) C2=NC3=C (C=C (C=N3) Br) N4C2=NN=N4

Molecular Formula

C11H11BrN8

Molecular Weight

335.16 g/mol

Controlled

Chemical Information

H4R antagonist 1

CAS Number	1429375-54-1
PubChem CID	71548412
IUPAC Name	1-(12-bromo-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylazetidin-3-amine
Molecular Formula	C11H11BrN8
Molecular Weight	335.16
XLogP	0.5
Topological Polar Surface Area	84.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	364

SMILES

CNC1CN(C1)C2=NC3=C(C=C(C=N3)Br)N4C2=NN=N4

InChI

InChI=1S/C11H11BrN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3

InChIKey

ICGICUHMULRYIQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1429375-54-1

CID: 71548412

Formula: C11H11BrN8

MW: 335.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	335.16
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	334.02900
Monoisotopic Mass	334.02900
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	364
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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