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1083274-67-2 molecular structure
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4-cyclopropyl-1,3-thiazole-2-carboxylic acid

ChemBase ID: 88517
Molecular Formular: C7H7NO2S
Molecular Mass: 169.20098
Monoisotopic Mass: 169.01974947
SMILES and InChIs

SMILES:
s1c(nc(c1)C1CC1)C(=O)O
Canonical SMILES:
OC(=O)c1scc(n1)C1CC1
InChI:
InChI=1S/C7H7NO2S/c9-7(10)6-8-5(3-11-6)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey:
WAAIEZKJACRUDB-UHFFFAOYSA-N

Cite this record

CBID:88517 http://www.chembase.cn/molecule-88517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyclopropyl-1,3-thiazole-2-carboxylic acid
IUPAC Traditional name
4-cyclopropyl-1,3-thiazole-2-carboxylic acid
Synonyms
2-Carboxy-4-cyclopropyl-1,3-thiazole
4-Cyclopropyl-1,3-thiazole-2-carboxylic acid
CAS Number
1083274-67-2
PubChem SID
162075460
PubChem CID
51063804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 51063804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9586568  H Acceptors
H Donor LogD (pH = 5.5) -0.92308384 
LogD (pH = 7.4) -1.9011232  Log P 1.5783328 
Molar Refractivity 39.9905 cm3 Polarizability 15.288948 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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