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Polygonatine A

CAT: 1596-AR-P32069-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P32069-03Size:50 Units
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CAS Number
400715-63-1
Synonyms
3- (hydroxymethyl) -6,7-dihydroindolizin-8 (5H) -one
Molecular Formula
C9H11NO2
Molecular Weight
165.19
API Name
Polygonatine a

Chemical Information

3-(hydroxymethyl)-6,7-dihydroindolizin-8(5H)-one
CAS Number400715-63-1
PubChem CID11499272
IUPAC Name3-(hydroxymethyl)-6,7-dihydro-5H-indolizin-8-one
Molecular FormulaC9H11NO2
Molecular Weight165.19
XLogP-0.1
Topological Polar Surface Area42.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity193
SMILES
C1CC(=O)C2=CC=C(N2C1)CO
InChI
InChI=1S/C9H11NO2/c11-6-7-3-4-8-9(12)2-1-5-10(7)8/h3-4,11H,1-2,5-6H2
InChIKey
KIANCDMZGQMIAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(hydroxymethyl)-6,7-dihydroindolizin-8(5H)-one
CAS: 400715-63-1
CID: 11499272
Formula: C9H11NO2
MW: 165.19
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.19
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass165.078978594
Monoisotopic Mass165.078978594
Topological Polar Surface Area42.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity193
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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