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65054-77-5 molecular structure
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2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid

ChemBase ID: 233542
Molecular Formular: C12H13Cl2NO3S
Molecular Mass: 322.20752
Monoisotopic Mass: 320.99931964
SMILES and InChIs

SMILES:
c1(C(=O)NC(C(=O)O)CCSC)c(cc(cc1)Cl)Cl
Canonical SMILES:
CSCCC(C(=O)O)NC(=O)c1ccc(cc1Cl)Cl
InChI:
InChI=1S/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKey:
FSUHFQWXNRHQLC-UHFFFAOYSA-N

Cite this record

CBID:233542 http://www.chembase.cn/molecule-233542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
Synonyms
2-[(2,4-dichlorobenzoyl)amino]-4-(methylthio)butanoic acid
CAS Number
65054-77-5
MDL Number
MFCD04621497
PubChem SID
164289452
PubChem CID
3471471

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08360 external link Add to cart Please log in.
Data Source Data ID
PubChem 3471471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3709292  H Acceptors
H Donor LogD (pH = 5.5) 0.83847165 
LogD (pH = 7.4) -0.45625702  Log P 2.9538274 
Molar Refractivity 77.3099 cm3 Polarizability 29.843449 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Hydrophobicity(logP)
2.199 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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