{2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 118195
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: n1c(sc2c1c(OCC)ccc2)NCCN(C)C
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCCN(C)C
• InChI: InChI=1S/C13H19N3OS/c1-4-17-10-6-5-7-11-12(10)15-13(18-11)14-8-9-16(2)3/h5-7H,4,8-9H2,1-3H3,(H,14,15)
• InChIKey: RAWGBORUYVIKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(4-ethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986985
• PubChem SID: 162089508
• PubChem CID: 33679993

CALCULATED PROPERTIES

• Acid pKa: 15.727553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49780405
• LogD (pH = 7.4): 1.2231133
• Log P: 2.488281
• Molar Refractivity: 76.0267 cm^3
• Polarizability: 30.001665 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.14

Product Information

• Purity: 95+%