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Boldine

CAT: 0926-FB70015-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FB70015-01Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
476-70-0
Synonyms
1,10-Dimethoxy-2,9-dihydroxyaporphine; ex Peumus boldus
MDL Number
MFCD00135040
Smiles
CN1CCC2=CC (=C (C3=C2[C@@H]1CC4=CC (=C (C=C43) OC) O) OC) O
Molecular Formula
C19H21NO4
Molecular Weight
327.37 g/mol
Controlled
No

Chemical Information

(+)-Boldine

Boldine is an aporphine alkaloid.

CAS Number476-70-0
PubChem CID10154
IUPAC Name(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Molecular FormulaC19H21NO4
Molecular Weight327.4
XLogP2.7
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity461
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
InChI
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
InChIKey
LZJRNLRASBVRRX-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (+)-Boldine
CAS: 476-70-0
CID: 10154
Formula: C19H21NO4
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass327.14705815
Monoisotopic Mass327.14705815
Topological Polar Surface Area62.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity461
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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