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348134-09-8 molecular structure
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6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole

ChemBase ID: 100994
Molecular Formular: C12H14ClN3S
Molecular Mass: 267.77766
Monoisotopic Mass: 267.05969614
SMILES and InChIs

SMILES:
c1(nc2c(s1)cc(cc2)Cl)N1CCCNCC1
Canonical SMILES:
Clc1ccc2c(c1)sc(n2)N1CCNCCC1
InChI:
InChI=1S/C12H14ClN3S/c13-9-2-3-10-11(8-9)17-12(15-10)16-6-1-4-14-5-7-16/h2-3,8,14H,1,4-7H2
InChIKey:
UZLJYDCBJULBQU-UHFFFAOYSA-N

Cite this record

CBID:100994 http://www.chembase.cn/molecule-100994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole
IUPAC Traditional name
6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole
Synonyms
6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole
CAS Number
348134-09-8
MDL Number
MFCD00661816
PubChem SID
162087916
PubChem CID
2795675

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2795675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.13594802  LogD (pH = 7.4) 0.9767851 
Log P 3.0338416  Molar Refractivity 71.4562 cm3
Polarizability 28.618475 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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