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210428-37-8 molecular structure
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2-(5-chloro-1,3-benzothiazol-2-yl)ethan-1-amine

ChemBase ID: 252448
Molecular Formular: C9H9ClN2S
Molecular Mass: 212.69916
Monoisotopic Mass: 212.01749698
SMILES and InChIs

SMILES:
n1c(sc2c1cc(cc2)Cl)CCN
Canonical SMILES:
NCCc1nc2c(s1)ccc(c2)Cl
InChI:
InChI=1S/C9H9ClN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3-4,11H2
InChIKey:
WLRNHOUULSVXDQ-UHFFFAOYSA-N

Cite this record

CBID:252448 http://www.chembase.cn/molecule-252448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-chloro-1,3-benzothiazol-2-yl)ethan-1-amine
IUPAC Traditional name
2-(5-chloro-1,3-benzothiazol-2-yl)ethanamine
Synonyms
2-(5-chloro-1,3-benzothiazol-2-yl)ethanamine
CAS Number
210428-37-8
MDL Number
MFCD08271858
PubChem SID
164308358
PubChem CID
7131974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.82246464  LogD (pH = 7.4) 0.20307626 
Log P 2.153464  Molar Refractivity 54.4333 cm3
Polarizability 22.611008 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
Hydrophobicity(logP)
2.111 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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