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350997-11-4 molecular structure
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methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

ChemBase ID: 26369
Molecular Formular: C12H10ClNO2S
Molecular Mass: 267.7313
Monoisotopic Mass: 267.01207725
SMILES and InChIs

SMILES:
c1(c(csc1N)c1c(Cl)cccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)scc1c1ccccc1Cl
InChI:
InChI=1S/C12H10ClNO2S/c1-16-12(15)10-8(6-17-11(10)14)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3
InChIKey:
ICMQOSDBGOSLFT-UHFFFAOYSA-N

Cite this record

CBID:26369 http://www.chembase.cn/molecule-26369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
Synonyms
Methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
CAS Number
350997-11-4
MDL Number
MFCD01923581
PubChem SID
160989676
PubChem CID
874721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 874721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.558413  H Acceptors
H Donor LogD (pH = 5.5) 3.9955049 
LogD (pH = 7.4) 3.9955049  Log P 3.9955049 
Molar Refractivity 68.9904 cm3 Polarizability 27.380157 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95°C expand Show data source
Hydrophobicity(logP)
4.222 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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