6-(pyrrolidin-1-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 308545
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(nc2c(s1)cc(N1CCCC1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)N1CCCC1
• InChI: InChI=1S/C11H13N3S/c12-11-13-9-4-3-8(7-10(9)15-11)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
• InChIKey: XKVDYAMUOBYLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(1-pyrrolidinyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 944887-42-7
• MDL Number: MFCD09755099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.328078
• LogD (pH = 7.4): 2.4802752
• Log P: 2.4826372
• Molar Refractivity: 63.272 cm^3
• Polarizability: 24.508558 Å^3
• Polar Surface Area: 42.15 Å^2