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22010-09-9 molecular structure
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N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride

ChemBase ID: 233178
Molecular Formular: C9H11Cl3N2O
Molecular Mass: 269.55544
Monoisotopic Mass: 267.99369602
SMILES and InChIs

SMILES:
c1(cc(NC(=O)CNC)ccc1Cl)Cl.Cl
Canonical SMILES:
CNCC(=O)Nc1ccc(c(c1)Cl)Cl.Cl
InChI:
InChI=1S/C9H10Cl2N2O.ClH/c1-12-5-9(14)13-6-2-3-7(10)8(11)4-6;/h2-4,12H,5H2,1H3,(H,13,14);1H
InChIKey:
NJBFMQYWLBEXST-UHFFFAOYSA-N

Cite this record

CBID:233178 http://www.chembase.cn/molecule-233178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
IUPAC Traditional name
N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
Synonyms
N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
CAS Number
22010-09-9
MDL Number
MFCD07286584
PubChem SID
164289088
PubChem CID
16243502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07798 external link Add to cart Please log in.
Data Source Data ID
PubChem 16243502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.234929  H Acceptors
H Donor LogD (pH = 5.5) -0.8500771 
LogD (pH = 7.4) 0.8345898  Log P 1.9274961 
Molar Refractivity 58.6649 cm3 Polarizability 22.391893 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.245 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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