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70945-40-3 molecular structure
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1-(2-amino-5-methoxyphenyl)ethan-1-one hydrochloride

ChemBase ID: 797785
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
Cl.C(=O)(C)c1c(ccc(c1)OC)N
Canonical SMILES:
COc1ccc(c(c1)C(=O)C)N.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c1-6(11)8-5-7(12-2)3-4-9(8)10;/h3-5H,10H2,1-2H3;1H
InChIKey:
FFNJHEFKPCQTJQ-UHFFFAOYSA-N

Cite this record

CBID:797785 http://www.chembase.cn/molecule-797785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-5-methoxyphenyl)ethan-1-one hydrochloride
IUPAC Traditional name
1-(2-amino-5-methoxyphenyl)ethanone hydrochloride
Synonyms
1-(2-Amino-5-methoxy-phenyl)-ethanone hydrochloride
CAS Number
70945-40-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9764 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9764 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.07414  H Acceptors
H Donor LogD (pH = 5.5) 1.1921774 
LogD (pH = 7.4) 1.1942694  Log P 1.1942961 
Molar Refractivity 47.6244 cm3 Polarizability 17.72127 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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