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162254269 molecular structure
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2-amino-1-[4-(2H3)methylphenyl]ethan-1-one hydrochloride

ChemBase ID: 160134
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CN)C.Cl
Canonical SMILES:
NCC(=O)c1ccc(cc1)C.Cl
InChI:
InChI=1S/C9H11NO.ClH/c1-7-2-4-8(5-3-7)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKey:
IHWOUORJQZGRRF-UHFFFAOYSA-N

Cite this record

CBID:160134 http://www.chembase.cn/molecule-160134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-[4-(2H3)methylphenyl]ethan-1-one hydrochloride
IUPAC Traditional name
2-amino-1-[4-(2H3)methylphenyl]ethanone hydrochloride
Synonyms
2-Amino-4'-methylacetophenone-d3 Hydrochloride
4-Methylphenacylamine-d3 Hydrochloride
2-Amino-4'-methyl-acetophenone-d3 Hydrochloride
2-Amino-1-(4-methylphenyl)ethanone-d3 Hydrochloride
PubChem SID
162254269
PubChem CID
71313244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609192 external link Add to cart
PubChem 71313244 external link
Data Source Data ID Price
TRC
A609192 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.413612  H Acceptors
H Donor LogD (pH = 5.5) -0.6855867 
LogD (pH = 7.4) 0.8551713  Log P 1.1201849 
Molar Refractivity 44.8617 cm3 Polarizability 17.439953 Å3
Polar Surface Area 43.09 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
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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