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1024058-35-2 molecular structure
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4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

ChemBase ID: 306861
Molecular Formular: C8H9NO2S
Molecular Mass: 183.22756
Monoisotopic Mass: 183.03539953
SMILES and InChIs

SMILES:
c1(nc2c(s1)CCCC2)C(=O)O
Canonical SMILES:
OC(=O)c1nc2c(s1)CCCC2
InChI:
InChI=1S/C8H9NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H2,(H,10,11)
InChIKey:
URJVHPYSDFTUKA-UHFFFAOYSA-N

Cite this record

CBID:306861 http://www.chembase.cn/molecule-306861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
IUPAC Traditional name
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
Synonyms
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CAS Number
1024058-35-2
MDL Number
MFCD03426896

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.34284452  LogD (pH = 7.4) -1.3495965 
Log P 2.125776  Molar Refractivity 44.9963 cm3
Polarizability 17.031683 Å3 Polar Surface Area 50.19 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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