2-benzyl-1,3-benzothiazol-6-amine dihydrochloride

• ChemBase ID: 16122
• Molecular Formular: C14H14Cl2N2S
• Molecular Mass: 313.24536
• Monoisotopic Mass: 312.02547482
• SMILES: n1c(sc2c1ccc(c2)N)Cc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H12N2S.2ClH/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10;;/h1-7,9H,8,15H2;2*1H
• InChIKey: NYDUQFMXAYESHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,3-benzothiazol-6-amine dihydrochloride
• IUPAC Traditional name: 2-benzyl-1,3-benzothiazol-6-amine dihydrochloride
• Synonyms: 2-Benzyl-benzothiazol-6-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD06799793
• PubChem SID: 160979429
• PubChem CID: 45075158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2380192
• LogD (pH = 7.4): 3.2419007
• Log P: 3.2419503
• Molar Refractivity: 70.9917 cm^3
• Polarizability: 28.134485 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false