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90533-23-6 molecular structure
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4-(3-chlorophenyl)-1,3-thiazol-2-amine

ChemBase ID: 257288
Molecular Formular: C9H7ClN2S
Molecular Mass: 210.68328
Monoisotopic Mass: 210.00184691
SMILES and InChIs

SMILES:
n1c(csc1N)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1csc(n1)N
InChI:
InChI=1S/C9H7ClN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey:
QSEDBGULKWHVNE-UHFFFAOYSA-N

Cite this record

CBID:257288 http://www.chembase.cn/molecule-257288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(3-chlorophenyl)-1,3-thiazol-2-amine
Synonyms
4-(3-chlorophenyl)-1,3-thiazol-2-amine
4-(3-CHLORO-PHENYL)-THIAZOL-2-YLAMINE
CAS Number
90533-23-6
MDL Number
MFCD02664012
PubChem SID
164313198
PubChem CID
675261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 675261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.698687  H Acceptors
H Donor LogD (pH = 5.5) 3.1091566 
LogD (pH = 7.4) 3.1242864  Log P 3.124483 
Molar Refractivity 55.0091 cm3 Polarizability 22.039833 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
125 - 127°C expand Show data source
Hydrophobicity(logP)
2.989 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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