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BI-671800

CAT: 0607-BA5725-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5725-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1093108-50-9
Form
A solid
Molecular Formula
C25H26F3N5O3
Molecular Weight
501.50
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Bi-671800

Bi 671800 has been used in trials studying the treatment of Asthma and Rhinitis, Allergic, Perennial.

CAS Number1093108-50-9
PubChem CID45270144
IUPAC Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
Molecular FormulaC25H26F3N5O3
Molecular Weight501.5
XLogP4.3
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity717
SMILES
CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O
InChI
InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)
InChIKey
XEOSTBFUCNZKGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bi-671800
CAS: 1093108-50-9
CID: 45270144
Formula: C25H26F3N5O3
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass501.19877419
Monoisotopic Mass501.19877419
Topological Polar Surface Area98.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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