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BMS-8

CAT: 0926-ASC20190-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ASC20190-02Size:25 mg
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CAS Number
1675201-90-7
MDL Number
MFCD31714164
Smiles
CC1=C (C=CC=C1C2=CC=CC=C2) COC3=C (C=C (C=C3) CN4CCCCC4C (=O) O) Br
Molecular Formula
C27H28BrNO3
Molecular Weight
494.4 g/mol
Controlled
No

Chemical Information

PMID30107136-Compound-Example2
CAS Number1675201-90-7
PubChem CID117941742
IUPAC Name1-[[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
Molecular FormulaC27H28BrNO3
Molecular Weight494.4
XLogP4.1
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity595
SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=C(C=C(C=C3)CN4CCCCC4C(=O)O)Br
InChI
InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)
InChIKey
QRXBPPWUGITQLE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PMID30107136-Compound-Example2
CAS: 1675201-90-7
CID: 117941742
Formula: C27H28BrNO3
MW: 494.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.4
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass493.12526
Monoisotopic Mass493.12526
Topological Polar Surface Area49.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity595
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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