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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 348134-09-8
• MDL Number: MFCD00661816
• PubChem SID: 162087916
• PubChem CID: 2795675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13594802
• LogD (pH = 7.4): 0.9767851
• Log P: 3.0338416
• Molar Refractivity: 71.4562 cm^3
• Polarizability: 28.618475 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%