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868238-07-7 molecular structure
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[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine

ChemBase ID: 74702
Molecular Formular: C9H10N2S2
Molecular Mass: 210.3191
Monoisotopic Mass: 210.02854033
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(s1)CN)C
Canonical SMILES:
NCc1ccc(s1)c1csc(n1)C
InChI:
InChI=1S/C9H10N2S2/c1-6-11-8(5-12-6)9-3-2-7(4-10)13-9/h2-3,5H,4,10H2,1H3
InChIKey:
KKXXKTKEZQJYKE-UHFFFAOYSA-N

Cite this record

CBID:74702 http://www.chembase.cn/molecule-74702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine
IUPAC Traditional name
[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanamine
Synonyms
2-(Aminomethyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene
4-[5-(Aminomethyl)thien-2-yl]-2-methyl-1,3-thiazole
[5-(2-Methyl-1,3-thiazol-4-yl)thien-2-yl]methylamine
CAS Number
868238-07-7
MDL Number
MFCD02682054
PubChem SID
162039621
PubChem CID
7130823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7130823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9907632  LogD (pH = 7.4) 0.49553058 
Log P 1.823535  Molar Refractivity 55.6187 cm3
Polarizability 22.842735 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224 - 227°C expand Show data source
Hydrophobicity(logP)
1.926 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold 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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