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1065074-61-4 molecular structure
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methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate

ChemBase ID: 244164
Molecular Formular: C8H10N2O2S
Molecular Mass: 198.2422
Monoisotopic Mass: 198.04629857
SMILES and InChIs

SMILES:
c1(c(nc(s1)N)C1CC1)C(=O)OC
Canonical SMILES:
COC(=O)c1sc(nc1C1CC1)N
InChI:
InChI=1S/C8H10N2O2S/c1-12-7(11)6-5(4-2-3-4)10-8(9)13-6/h4H,2-3H2,1H3,(H2,9,10)
InChIKey:
QRLSMSRWINQRJB-UHFFFAOYSA-N

Cite this record

CBID:244164 http://www.chembase.cn/molecule-244164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate
Synonyms
Methyl 2-amino-4-cyclopropylthiazole-5-carboxylate
methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate
CAS Number
1065074-61-4
MDL Number
MFCD11053814
PubChem SID
164300074
PubChem CID
46738915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.264959  H Acceptors
H Donor LogD (pH = 5.5) 1.5339897 
LogD (pH = 7.4) 1.5344397  Log P 1.5344454 
Molar Refractivity 49.2402 cm3 Polarizability 18.499628 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
184 - 186°C expand Show data source
Hydrophobicity(logP)
1.283 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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