1-N-(1,3-benzothiazol-2-yl)benzene-1,3-diamine dihydrochloride

• ChemBase ID: 261739
• Molecular Formular: C13H13Cl2N3S
• Molecular Mass: 314.23342
• Monoisotopic Mass: 313.02072379
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)Nc1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C13H11N3S.2ClH/c14-9-4-3-5-10(8-9)15-13-16-11-6-1-2-7-12(11)17-13;;/h1-8H,14H2,(H,15,16);2*1H
• InChIKey: MVCYADBAPWEWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1,3-benzothiazol-2-yl)benzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: 1-N-(1,3-benzothiazol-2-yl)benzene-1,3-diamine dihydrochloride
• Synonyms: 1-N-(1,3-benzothiazol-2-yl)benzene-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD12912970
• PubChem SID: 164317649
• PubChem CID: 45791880

CALCULATED PROPERTIES

• Acid pKa: 13.227352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3592756
• LogD (pH = 7.4): 3.4080625
• Log P: 3.4087217
• Molar Refractivity: 69.7886 cm^3
• Polarizability: 27.501606 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%