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Dubinidine

CAT: 0926-XAA96477-01Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA96477-01Size:20 mg
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CAS Number
22964-77-8
MDL Number
MFCD00274481
Smiles
CC1=C (SC (=N1) N) C2=CSC (=N2) NC3=CC=CC=N3
Molecular Formula
C15H17NO4
Molecular Weight
275.3 g/mol
Controlled
No

Chemical Information

2-(2,3-Dihydro-4-methoxyfuro(2,3-b)quinolin-2-yl)-1,2-propanediol

Dubinidine is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.

CAS Number22964-77-8
PubChem CID442897
IUPAC Name2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol
Molecular FormulaC15H17NO4
Molecular Weight275.30
XLogP1.4
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity353
SMILES
CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O
InChI
InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
InChIKey
NETGEQWGGLFVRL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,3-Dihydro-4-methoxyfuro(2,3-b)quinolin-2-yl)-1,2-propanediol
CAS: 22964-77-8
CID: 442897
Formula: C15H17NO4
MW: 275.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.30
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass275.11575802
Monoisotopic Mass275.11575802
Topological Polar Surface Area71.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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