2-(1,3-benzothiazol-2-yl)-2-methylpropan-1-amine dihydrochloride

• ChemBase ID: 72044
• Molecular Formular: C11H16Cl2N2S
• Molecular Mass: 279.22914
• Monoisotopic Mass: 278.04112488
• SMILES: c1(nc2c(s1)cccc2)C(CN)(C)C.Cl.Cl
• Canonical SMILES: NCC(c1nc2c(s1)cccc2)(C)C.Cl.Cl
• InChI: InChI=1S/C11H14N2S.2ClH/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10;;/h3-6H,7,12H2,1-2H3;2*1H
• InChIKey: DWCARJPROZQGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-2-methylpropan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-2-methylpropan-1-amine dihydrochloride
• Synonyms: [2-(1,3-Benzothiazol-2-yl)-2-methylpropyl]-amine dihydrochloride

Database IDs

• PubChem SID: 162104072
• PubChem CID: 71299968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2855013
• LogD (pH = 7.4): 0.9384837
• Log P: 2.6484199
• Molar Refractivity: 58.704 cm^3
• Polarizability: 24.459356 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT