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46055-91-8 molecular structure
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2-(1,3-benzothiazol-2-yl)ethan-1-ol

ChemBase ID: 249439
Molecular Formular: C9H9NOS
Molecular Mass: 179.23886
Monoisotopic Mass: 179.04048491
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)CCO
Canonical SMILES:
OCCc1nc2c(s1)cccc2
InChI:
InChI=1S/C9H9NOS/c11-6-5-9-10-7-3-1-2-4-8(7)12-9/h1-4,11H,5-6H2
InChIKey:
LRMUYWUZEQHQLA-UHFFFAOYSA-N

Cite this record

CBID:249439 http://www.chembase.cn/molecule-249439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzothiazol-2-yl)ethan-1-ol
IUPAC Traditional name
2-(1,3-benzothiazol-2-yl)ethanol
Synonyms
2-(1,3-benzothiazol-2-yl)ethanol
CAS Number
46055-91-8
MDL Number
MFCD02729671
PubChem SID
164305349
PubChem CID
4962383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.455623  H Acceptors
H Donor LogD (pH = 5.5) 1.655702 
LogD (pH = 7.4) 1.6562936  Log P 1.6563011 
Molar Refractivity 47.971 cm3 Polarizability 19.83893 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
41 - 43°C expand Show data source
Hydrophobicity(logP)
1.271 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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