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1187830-75-6 molecular structure
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3-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride

ChemBase ID: 64720
Molecular Formular: C9H11ClN2O2S
Molecular Mass: 246.71384
Monoisotopic Mass: 246.02297628
SMILES and InChIs

SMILES:
s1c(cn2c1nc(c2)CCC(=O)O)C.Cl
Canonical SMILES:
Cc1cn2c(s1)nc(c2)CCC(=O)O.Cl
InChI:
InChI=1S/C9H10N2O2S.ClH/c1-6-4-11-5-7(2-3-8(12)13)10-9(11)14-6;/h4-5H,2-3H2,1H3,(H,12,13);1H
InChIKey:
QKSIMVFVOOKUQC-UHFFFAOYSA-N

Cite this record

CBID:64720 http://www.chembase.cn/molecule-64720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
IUPAC Traditional name
3-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
Synonyms
3-(2-Methylimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride
CAS Number
1187830-75-6
MDL Number
MFCD11109475
PubChem SID
162030459
PubChem CID
56777014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56777014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8108406  H Acceptors
H Donor LogD (pH = 5.5) 0.24711086 
LogD (pH = 7.4) -1.3959272  Log P 0.48318097 
Molar Refractivity 64.0535 cm3 Polarizability 19.855173 Å3
Polar Surface Area 54.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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