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640768-40-7 molecular structure
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4-(methoxymethyl)-1,3-thiazol-2-amine

ChemBase ID: 117527
Molecular Formular: C5H8N2OS
Molecular Mass: 144.19482
Monoisotopic Mass: 144.03573389
SMILES and InChIs

SMILES:
n1c(scc1COC)N
Canonical SMILES:
COCc1csc(n1)N
InChI:
InChI=1S/C5H8N2OS/c1-8-2-4-3-9-5(6)7-4/h3H,2H2,1H3,(H2,6,7)
InChIKey:
YLYDMVVGZJUBDE-UHFFFAOYSA-N

Cite this record

CBID:117527 http://www.chembase.cn/molecule-117527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methoxymethyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(methoxymethyl)-1,3-thiazol-2-amine
Synonyms
4-(methoxymethyl)-1,3-thiazol-2-amine
CAS Number
640768-40-7
MDL Number
MFCD11166443
PubChem SID
162102654
PubChem CID
23092527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23092527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.623178  H Acceptors
H Donor LogD (pH = 5.5) 0.42702714 
LogD (pH = 7.4) 0.44438514  Log P 0.44461128 
Molar Refractivity 36.485 cm3 Polarizability 13.671778 Å3
Polar Surface Area 48.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
109 - 111°C expand Show data source
Partition Coefficient
0.218 expand Show data source
Hydrophobicity(logP)
0.027 expand Show data source
Purity
95% expand Show data source
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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