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BBR 2160

CAT: 0013-GTR19198139-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198139-01Size:25 mg
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Description
BBR 2160
CAS Number
118587-22-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (OCC) (=O) C=1C (C (C (OC) =O) =C (C) NC1CSCCNC=O) C2=CC (N (=O) =O) =CC=C2
Molecular Formula
C21H25N3O7S
Molecular Weight
463.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bbr 2160
CAS Number118587-22-7
PubChem CID195267
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-formamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC21H25N3O7S
Molecular Weight463.5
XLogP2.3
Topological Polar Surface Area165
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity791
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CSCCNC=O
InChI
InChI=1S/C21H25N3O7S/c1-4-31-21(27)19-16(11-32-9-8-22-12-25)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)24(28)29/h5-7,10,12,18,23H,4,8-9,11H2,1-3H3,(H,22,25)
InChIKey
CLMNTOZRDYXVRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bbr 2160
CAS: 118587-22-7
CID: 195267
Formula: C21H25N3O7S
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass463.14132132
Monoisotopic Mass463.14132132
Topological Polar Surface Area165 Ų
Heavy Atom Count32
Formal Charge0
Complexity791
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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