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ADB-FUBINACA

CAT: 0572-TRC-A234000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A234000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1445583-51-6
Synonyms
1H-Indazole-3-carboxamide, N-[1-(aminocarbonyl)-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]-; ADB-FUBINACA; N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-fluorophenyl)methyl]-1H-indazol-3-carboxamide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(=O)N
Molecular Formula
C21 H23 F N4 O2
Molecular Weight
382.43
InChI
InChI=1S/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)
Additionnal Information
IUPAC name: N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-(1-(Aminocarbonyl)-2,2-dimethylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide

Adb-fubinaca is a member of indazoles and an aromatic amide.

CAS Number1445583-51-6
PubChem CID70969086
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
Molecular FormulaC21H23FN4O2
Molecular Weight382.4
XLogP3.6
Topological Polar Surface Area90
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity571
SMILES
CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)
InChIKey
ZSSGCSINPVBLQD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1-(Aminocarbonyl)-2,2-dimethylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CAS: 1445583-51-6
CID: 70969086
Formula: C21H23FN4O2
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass382.18050415
Monoisotopic Mass382.18050415
Topological Polar Surface Area90 Ų
Heavy Atom Count28
Formal Charge0
Complexity571
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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