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1215711-91-3 molecular structure
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N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide hydrochloride

ChemBase ID: 92191
Molecular Formular: C12H17ClN2O3
Molecular Mass: 272.72798
Monoisotopic Mass: 272.09277009
SMILES and InChIs

SMILES:
CC(=O)NCCC(=O)c1c(ccc(c1)OC)N.Cl
Canonical SMILES:
COc1ccc(c(c1)C(=O)CCNC(=O)C)N.Cl
InChI:
InChI=1S/C12H16N2O3.ClH/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13;/h3-4,7H,5-6,13H2,1-2H3,(H,14,15);1H
InChIKey:
JMBYMENFYWCJRD-UHFFFAOYSA-N

Cite this record

CBID:92191 http://www.chembase.cn/molecule-92191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide hydrochloride
IUPAC Traditional name
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide hydrochloride
Synonyms
N-gamma-Acetyl-5-methoxykynurenamine hydrochloride
N1-Acetyl-5-methoxykynuramine Hydrochloride
N-[3-(2-Amino-5-methoxyphenyl)-3-oxopropyl]acetamide Hydrochloride
N-γ-Acetyl-5-methoxykynurenamine Hydrochloride
CAS Number
1215711-91-3
PubChem SID
162078889
PubChem CID
46780035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46780035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.217805  H Acceptors
H Donor LogD (pH = 5.5) 0.32391766 
LogD (pH = 7.4) 0.325999  Log P 0.3260256 
Molar Refractivity 65.1273 cm3 Polarizability 24.476274 Å3
Polar Surface Area 81.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Beige to Brown Solid expand Show data source
Melting Point
165-167°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR8650T external link
A metabolite of melatonin.
Toronto Research Chemicals - A186500 external link
A metabolite of Melatonin (M215000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mailliet, F., et al.: Biochem. Pharmacol., 71, 74 (2005)
  • • Leon, J., et al.: J. Neurochem., 98, 2023 (2005)
  • • Ma, X., et al.: Endocrinol., 149, 1869 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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