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7-Desmethyl-3-hydroxyagomelatine

CAT: 0572-TRC-D282150-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D282150-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
166527-00-0
Synonyms
N-[2-(3,7-dihydroxy-1-naphthalenyl)ethyl]acetamide; Agomelatine 7-Desmethyl-3-Hydroxy Impurity
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
OC1=CC2=C(CCNC(C)=O)C=C(O)C=C2C=C1
Molecular Formula
C14H15NO3
Molecular Weight
245.27
InChI
InChI=1S/C14H15NO3/c1-9(16)15-5-4-11-7-13(18)6-10-2-3-12(17)8-14(10)11/h2-3,6-8,17-18H,4-5H2,1H3,(H,15,16)
Additionnal Information
IUPAC name: N-(2-(3,7-dihydroxynaphthalen-1-yl)ethyl)acetamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7-Desmethyl-3-hydroxyagomelatine
CAS Number166527-00-0
PubChem CID23360888
IUPAC NameN-[2-(3,7-dihydroxynaphthalen-1-yl)ethyl]acetamide
Molecular FormulaC14H15NO3
Molecular Weight245.27
XLogP2
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity295
SMILES
CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)O)O
InChI
InChI=1S/C14H15NO3/c1-9(16)15-5-4-11-7-13(18)6-10-2-3-12(17)8-14(10)11/h2-3,6-8,17-18H,4-5H2,1H3,(H,15,16)
InChIKey
FMUHSDLSKQLNNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Desmethyl-3-hydroxyagomelatine
CAS: 166527-00-0
CID: 23360888
Formula: C14H15NO3
MW: 245.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.27
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass245.10519334
Monoisotopic Mass245.10519334
Topological Polar Surface Area69.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity295
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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