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Dihydrolysergic Acid

CAT: 0572-TRC-D448795-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D448795-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5878-43-3
Synonyms
(8β)-6-Methylergoline-8-carboxylic acid; Ergoline-8β-carboxylic acid, 6-methyl- (8CI); Lysergic acid, dihydro- (6CI,7CI); 6-Methyl-8β-carboxyergoline; 6-Methyl-8β-ergolinecarboxylic acid; 9,10-Dihydro-D-lysergic acid; 9,10-Dihydrolysergic acid I; 9,10α-Dihydrolysergic acid; D-Dihydrolysergic acid I; Dihydrolysergic acid; Lysergic acid, 9,10-dihydro-, I
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)O
Molecular Formula
C16 H18 N2 O2
Molecular Weight
270.33
InChI
InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)/t10-,12-,14-/m1/s1
Additionnal Information
IUPAC name: (6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(8beta)-6-Methylergoline-8-carboxylic acid

RN given refers to (8beta)-isomer

CAS Number5878-43-3
PubChem CID12940526
IUPAC Name(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Molecular FormulaC16H18N2O2
Molecular Weight270.33
XLogP-0.4
Topological Polar Surface Area56.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity413
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O
InChI
InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)/t10-,12-,14-/m1/s1
InChIKey
ORBSYPFBZQJNJE-MPKXVKKWSA-N
Chemical Structure
2D Structure
2D structure of (8beta)-6-Methylergoline-8-carboxylic acid
CAS: 5878-43-3
CID: 12940526
Formula: C16H18N2O2
MW: 270.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.33
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass270.136827821
Monoisotopic Mass270.136827821
Topological Polar Surface Area56.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity413
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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