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ent-Frovatriptan

CAT: 0572-TRC-F768505-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F768505-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
158930-18-8
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CN[C@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)N
Molecular Formula
C14 H17 N3 O
Molecular Weight
243.3
InChI
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m0/s1
Additionnal Information
IUPAC name: (6S)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(S)-Frovatriptan
CAS Number158930-18-8
PubChem CID6336426
IUPAC Name(6S)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
Molecular FormulaC14H17N3O
Molecular Weight243.30
XLogP1.2
Topological Polar Surface Area70.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity333
SMILES
CN[C@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
InChI
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m0/s1
InChIKey
XPSQPHWEGNHMSK-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of (S)-Frovatriptan
CAS: 158930-18-8
CID: 6336426
Formula: C14H17N3O
MW: 243.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.30
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass243.137162174
Monoisotopic Mass243.137162174
Topological Polar Surface Area70.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity333
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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