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1094230-05-3 molecular structure
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2-cyclopropyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 88596
Molecular Formular: C7H7NO2S
Molecular Mass: 169.20098
Monoisotopic Mass: 169.01974947
SMILES and InChIs

SMILES:
s1c(cnc1C1CC1)C(=O)O
Canonical SMILES:
OC(=O)c1cnc(s1)C1CC1
InChI:
InChI=1S/C7H7NO2S/c9-7(10)5-3-8-6(11-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey:
CMLJGFNWFOWZBQ-UHFFFAOYSA-N

Cite this record

CBID:88596 http://www.chembase.cn/molecule-88596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-cyclopropyl-1,3-thiazole-5-carboxylic acid
Synonyms
5-Carboxy-2-cyclopropyl-1,3-thiazole
2-Cyclopropyl-1,3-thiazole-5-carboxylic acid
CAS Number
1094230-05-3
MDL Number
MFCD11208434
PubChem SID
162075519
PubChem CID
43156427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43156427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.259462  H Acceptors
H Donor LogD (pH = 5.5) -0.91782045 
LogD (pH = 7.4) -2.1138124  Log P 1.3249218 
Molar Refractivity 40.1466 cm3 Polarizability 15.28794 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 189°C expand Show data source
Hydrophobicity(logP)
1.574 expand Show data source
Storage Warning
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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