Home > Compound List > Compound details
1185033-39-9 molecular structure
click picture or here to close

2-(1,4-diazepan-1-yl)-1,3-benzothiazole

ChemBase ID: 306520
Molecular Formular: C12H15N3S
Molecular Mass: 233.3326
Monoisotopic Mass: 233.0986685
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)N1CCCNCC1
Canonical SMILES:
C1NCCN(CC1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C12H15N3S/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15/h1-2,4-5,13H,3,6-9H2
InChIKey:
AZQILTAIMIMVRB-UHFFFAOYSA-N

Cite this record

CBID:306520 http://www.chembase.cn/molecule-306520.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,4-diazepan-1-yl)-1,3-benzothiazole
IUPAC Traditional name
2-(1,4-diazepan-1-yl)-1,3-benzothiazole
Synonyms
2-(1,4-diazepan-1-yl)-1,3-benzothiazole
CAS Number
1185033-39-9
MDL Number
MFCD09055177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4001652 external link Add to cart
Data Source Data ID Price
ChemBridge
4001652 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.74002606  LogD (pH = 7.4) 0.37278128 
Log P 2.429797  Molar Refractivity 66.6514 cm3
Polarizability 26.763626 Å3 Polar Surface Area 28.16 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle