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MFCD05221863 molecular structure
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4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine hydrochloride

ChemBase ID: 72322
Molecular Formular: C8H13ClN2S
Molecular Mass: 204.72022
Monoisotopic Mass: 204.04879711
SMILES and InChIs

SMILES:
C1CCc2c(C1)nc(s2)CN.Cl
Canonical SMILES:
NCc1nc2c(s1)CCCC2.Cl
InChI:
InChI=1S/C8H12N2S.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-5,9H2;1H
InChIKey:
FSKAGYIRPNZFDI-UHFFFAOYSA-N

Cite this record

CBID:72322 http://www.chembase.cn/molecule-72322.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-benzothiazol-2-ylmethanamine hydrochloride
IUPAC Traditional name
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine hydrochloride
Synonyms
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylmethyl)amine hydrochloride
MDL Number
MFCD05221863
PubChem SID
162037357
PubChem CID
71299254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1766919  LogD (pH = 7.4) 0.5108177 
Log P 1.2895831  Molar Refractivity 46.0633 cm3
Polarizability 17.945114 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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