CAS 111628-37-6 | 2-(1,4-diazepan-1-yl)-1,3-benzothiazole | CAS Number 111628-37-6

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111628-37-6 | 2-(1,4-diazepan-1-yl)-1,3-benzothiazole

CAS No: 111628-37-6 Catalog No: AG00HC6E MDL No:MFCD09055177

Product Description

Catalog Number:

AG00HC6E

Chemical Name:

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

CAS Number:

111628-37-6

Molecular Formula:

C12H15N3S

Molecular Weight:

233.3326

MDL Number:

MFCD09055177

IUPAC Name:

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

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

InChI Key:

AZQILTAIMIMVRB-UHFFFAOYSA-N

SMILES:

C1NCCN(CC1)c1nc2c(s1)cccc2

Properties

Complexity:

236

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

233.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

233.333g/mol

Monoisotopic Mass:

233.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

56.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
A structure-activity relationship study of compounds with antihistamine activity.	Biomedical chromatography : BMC 20061001
Application of thin-layer chromatographic data in quantitative structure-activity relationship assay of thiazole and benzothiazole derivatives with H1-antihistamine activity. I.	Journal of chromatography. A 20030725
Application of thin-layer chromatographic data in quantitative structure-activity relationship assay of thiazole and benzothiazole derivatives with H1-antihistamine activity. II.	Journal of chromatography. A 20030725