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

• ChemBase ID: 252590
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(nc2c(s1)cc(N)cc2)N1CCCC1
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)N1CCCC1
• InChI: InChI=1S/C11H13N3S/c12-8-3-4-9-10(7-8)15-11(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2
• InChIKey: HQWAGLLISXEQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444419
• PubChem SID: 164308500
• PubChem CID: 16227313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4786432
• LogD (pH = 7.4): 2.4825866
• Log P: 2.4826372
• Molar Refractivity: 63.272 cm^3
• Polarizability: 24.510038 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%