3-(3-aminopropoxy)-1λ6,2-benzothiazole-1,1-dione; trifluoroacetic acid

• ChemBase ID: 276705
• Molecular Formular: C12H13F3N2O5S
• Molecular Mass: 354.3022296
• Monoisotopic Mass: 354.04972719
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)OCCCN.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCOC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H12N2O3S.C2HF3O2/c11-6-3-7-15-10-8-4-1-2-5-9(8)16(13,14)12-10;3-2(4,5)1(6)7/h1-2,4-5H,3,6-7,11H2;(H,6,7)
• InChIKey: XDEKNLOYAUPTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropoxy)-1λ^6,2-benzothiazole-1,1-dione; trifluoroacetic acid
• IUPAC Traditional name: 3-(3-aminopropoxy)-1λ^6,2-benzothiazole-1,1-dione; trifluoroacetic acid
• Synonyms: 2,2,2-trifluoroacetic acid; 3-(3-aminopropoxy)-1$l^{6},2-benzothiazole-1,1-dione

Database IDs

• MDL Number: MFCD19382283
• PubChem SID: 164332615
• PubChem CID: 54594313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8146777
• LogD (pH = 7.4): -2.0671382
• Log P: 0.19211763
• Molar Refractivity: 60.2824 cm^3
• Polarizability: 24.059795 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%