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Ex26

CAT: 0127-BUP00930-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00930-03Size:10 mg
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CAS Number
1233332-37-0
Synonyms
S1P1-IN-Ex26
Purity
=98%
Smiles
O=C(O)C1(NC(=O)C2=C(C=C(C=C2C)C=3C=C(C=CC3F)NC(C4=CC=C(Cl)C(=C4)C)C)C)CC1

Chemical Information

S1P1-IN-Ex26
CAS Number1233332-37-0
PubChem CID59393740
IUPAC Name1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
Molecular FormulaC28H28ClFN2O3
Molecular Weight495.0
XLogP6.5
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity765
SMILES
CC1=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F
InChI
InChI=1S/C28H28ClFN2O3/c1-15-11-19(5-7-23(15)29)18(4)31-21-6-8-24(30)22(14-21)20-12-16(2)25(17(3)13-20)26(33)32-28(9-10-28)27(34)35/h5-8,11-14,18,31H,9-10H2,1-4H3,(H,32,33)(H,34,35)
InChIKey
YVHNBORUVLWCKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S1P1-IN-Ex26
CAS: 1233332-37-0
CID: 59393740
Formula: C28H28ClFN2O3
MW: 495.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.0
XLogP36.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass494.1772486
Monoisotopic Mass494.1772486
Topological Polar Surface Area78.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity765
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

Alternative Products

CatalogName
BA5482-5Ex26
MBS5778320S1P1-IN-Ex26

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