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cis-(-)-Benafentrine

CAT: 0572-TRC-B131605-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B131605-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116315-19-6
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
COc1cc2[C@H]3CN(C)CC[C@H]3N=C(c4ccc(NC(=O)C)cc4)c2cc1OC
Molecular Formula
C23 H27 N3 O3
Molecular Weight
393.479
InChI
InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m1/s1
Additionnal Information
IUPAC name: N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

cis-(-)-Benafentrine
CAS Number116315-19-6
PubChem CID3035793
IUPAC NameN-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide
Molecular FormulaC23H27N3O3
Molecular Weight393.5
XLogP2.4
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity616
SMILES
CC(=O)NC1=CC=C(C=C1)C2=N[C@@H]3CCN(C[C@@H]3C4=CC(=C(C=C42)OC)OC)C
InChI
InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m1/s1
InChIKey
DCDXHGMCXGHXBM-WOJBJXKFSA-N
Chemical Structure
2D Structure
2D structure of cis-(-)-Benafentrine
CAS: 116315-19-6
CID: 3035793
Formula: C23H27N3O3
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass393.20524173
Monoisotopic Mass393.20524173
Topological Polar Surface Area63.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity616
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-5071834-trans,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
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