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epi-5-Fluoro ADB

CAT: 0572-TRC-F587250-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F587250-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1838134-16-9
Synonyms
D-Valine, N-[[1-(5-fluoropentyl)-1H-indazol-3-yl]carbonyl]-3-methyl-, methyl ester; N-[[1-(5-Fluoropentyl)-1H-indazol-3-yl]carbonyl]-3-methyl-D-valine methyl ester; (R)-5-fluoro ADB; (R)-5-F-ADB; epi-5-Fluoro ADB
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COC(=O)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)(C)C
Molecular Formula
C20 H28 F N3 O3
Molecular Weight
377.45
InChI
InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m0/s1
Additionnal Information
IUPAC name: methyl (2R)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-fluoro MDMB-PINACA
CAS Number1838134-16-9
PubChem CID119025633
IUPAC Namemethyl (2R)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Molecular FormulaC20H28FN3O3
Molecular Weight377.5
XLogP4.2
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity509
SMILES
CC(C)(C)[C@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKey
PWEKNGSNNAKWBL-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of 5-fluoro MDMB-PINACA
CAS: 1838134-16-9
CID: 119025633
Formula: C20H28FN3O3
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass377.21146993
Monoisotopic Mass377.21146993
Topological Polar Surface Area73.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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