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754193-08-3 molecular structure
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N-(4-amino-2-chlorophenyl)propanamide

ChemBase ID: 45448
Molecular Formular: C9H11ClN2O
Molecular Mass: 198.64944
Monoisotopic Mass: 198.05599066
SMILES and InChIs

SMILES:
N(c1c(cc(N)cc1)Cl)C(=O)CC
Canonical SMILES:
CCC(=O)Nc1ccc(cc1Cl)N
InChI:
InChI=1S/C9H11ClN2O/c1-2-9(13)12-8-4-3-6(11)5-7(8)10/h3-5H,2,11H2,1H3,(H,12,13)
InChIKey:
GQPGEZWAHOTHOW-UHFFFAOYSA-N

Cite this record

CBID:45448 http://www.chembase.cn/molecule-45448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-amino-2-chlorophenyl)propanamide
IUPAC Traditional name
N-(4-amino-2-chlorophenyl)propanamide
Synonyms
N-(4-Amino-2-chlorophenyl)propanamide
CAS Number
754193-08-3
MDL Number
MFCD03906866
PubChem SID
162050211
PubChem CID
960640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 960640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.664769  H Acceptors
H Donor LogD (pH = 5.5) 1.6836673 
LogD (pH = 7.4) 1.6865734  Log P 1.6866107 
Molar Refractivity 55.0531 cm3 Polarizability 20.087053 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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