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Harmine

CAT: 0127-OR52246-05Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR52246-05Size:25 g
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CAS Number
442-51-3
Synonyms
6-Methoxyharmane
MDL Number
MFCD00004958
Purity
98%
Smiles
COc1ccc2c(c1)[nH]c3c(C)nccc23

Chemical Information

Harmine

Harmine is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an anti-HIV agent. It derives from a hydride of a harman.

CAS Number442-51-3
PubChem CID5280953
IUPAC Name7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
Molecular FormulaC13H12N2O
Molecular Weight212.25
XLogP3.6
Topological Polar Surface Area37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity258
SMILES
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
InChI
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChIKey
BXNJHAXVSOCGBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Harmine
CAS: 442-51-3
CID: 5280953
Formula: C13H12N2O
MW: 212.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.25
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass212.094963011
Monoisotopic Mass212.094963011
Topological Polar Surface Area37.9 Ų
Heavy Atom Count16
Formal Charge0
Complexity258
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

Related Products

CatalogName
BUP14739Harmane
BUP10481-01Harman hydrochloride

Alternative Products

CatalogName
TRC-H105250-50MGHarmine

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