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

• ChemBase ID: 50875
• Molecular Formular: C8H10Cl2N2S
• Molecular Mass: 237.1494
• Monoisotopic Mass: 235.99417469
• SMILES: n1c(sc2c1ccc(c2)N)C.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C.Cl.Cl
• InChI: InChI=1S/C8H8N2S.2ClH/c1-5-10-7-3-2-6(9)4-8(7)11-5;;/h2-4H,9H2,1H3;2*1H
• InChIKey: OAFPZCQQMXYSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07433667
• PubChem SID: 162055638
• PubChem CID: 46741354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4001501
• LogD (pH = 7.4): 1.4075158
• Log P: 1.4076105
• Molar Refractivity: 46.2698 cm^3
• Polarizability: 18.506306 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false