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FUB-AMB

CAT: 0572-TRC-F805040-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F805040-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1715016-76-4
Synonyms
FUB-AMB; AMB-FUBINACA; MMB-FUBINACA; Methyl [1-(4-fluorbenzyl)-1H-indazol-3-carbonyl]valinate; Methyl(2-{1-[(4-fluorphenyl)methyl]-1H-indazol-3-carboxamid}-3-methylbutanoate); Valine, N-[[1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl]carbonyl]-, methyl ester
Hazard Statement
Harmful if swallowed.
Smiles
COC(=O)C(NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)C
Molecular Formula
C21 H22 F N3 O3
Molecular Weight
383.42
InChI
InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)
Additionnal Information
IUPAC name: methyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Amb-fubinaca, (+-)-
CAS Number1715016-76-4
PubChem CID119058044
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
Molecular FormulaC21H22FN3O3
Molecular Weight383.4
XLogP4.2
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity551
SMILES
CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)
InChIKey
FRFFLYJQPCIIQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amb-fubinaca, (+-)-
CAS: 1715016-76-4
CID: 119058044
Formula: C21H22FN3O3
MW: 383.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass383.16451973
Monoisotopic Mass383.16451973
Topological Polar Surface Area73.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity551
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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