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AB-CHMINACA metabolite M5A

CAT: 0804-HY-W709579Size: 1 EachDry Ice: NoHazardous: No
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Description
AB-CHMINACA metabolite M5A is a metabolite of AB-CHMINACA in the liver.
CAS Number
2207957-90-0
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ab-chminaca-metabolite-m5a.html
Smiles
O=C(C1=NN(CC2CCC(CC2)O)C3=C1C=CC=C3)O
Molecular Formula
C15H18N2O3
Molecular Weight
274.32
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-((4-Hydroxycyclohexyl)methyl)-1H-indazole-3-carboxylic acid
CAS Number2207957-90-0
PubChem CID125181435
IUPAC Name1-[(4-hydroxycyclohexyl)methyl]indazole-3-carboxylic acid
Molecular FormulaC15H18N2O3
Molecular Weight274.31
XLogP2.2
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity355
SMILES
C1CC(CCC1CN2C3=CC=CC=C3C(=N2)C(=O)O)O
InChI
InChI=1S/C15H18N2O3/c18-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(16-17)15(19)20/h1-4,10-11,18H,5-9H2,(H,19,20)
InChIKey
XMHBGLQLPWENIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((4-Hydroxycyclohexyl)methyl)-1H-indazole-3-carboxylic acid
CAS: 2207957-90-0
CID: 125181435
Formula: C15H18N2O3
MW: 274.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.31
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass274.13174244
Monoisotopic Mass274.13174244
Topological Polar Surface Area75.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity355
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
440662-01AB-CHMINACA metabolite M2
TRC-A106005-100MGAB-CHMINACA metabolite M3A
440666-01AB-CHMINACA metabolite M5A
TRC-A105975-100MGAB-CHMINACA Metabolite M1A
440667-01AB-CHMINACA metabolite M7
440661-01AB-CHMINACA Metabolite M1B
TRC-A106030-10MGAB-CHMINACA Metabolite M4
440665-01AB-CHMINACA metabolite M4-d4
WAC63011-01AB-CHMINACA metabolite M4 solution
WDD00796-01Ab-chminaca metabolite M2 methyl ester

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