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Rimegepant Impurity 34

CAT: 1299-RM-R102034-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R102034-01Size:10 mg
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CAS Number
1190363-43-9
Synonyms
(S) -9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one
Molecular Formula
C10H11NO2
Molecular Weight
177.2
Target Alternative Name
Rimegepant
Product Name Synonym
(S) -9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one

Chemical Information

(s)-9-Hydroxy-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-5-one
CAS Number1190363-43-9
PubChem CID57911407
IUPAC Name(9S)-9-hydroxy-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one
Molecular FormulaC10H11NO2
Molecular Weight177.20
XLogP0.2
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity205
SMILES
C1C[C@@H](C2=C(C=CC=N2)C(=O)C1)O
InChI
InChI=1S/C10H11NO2/c12-8-4-1-5-9(13)10-7(8)3-2-6-11-10/h2-3,6,9,13H,1,4-5H2/t9-/m0/s1
InChIKey
ZZNXHQSAOHUNDA-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of (s)-9-Hydroxy-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-5-one
CAS: 1190363-43-9
CID: 57911407
Formula: C10H11NO2
MW: 177.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.20
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass177.078978594
Monoisotopic Mass177.078978594
Topological Polar Surface Area50.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity205
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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