4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline

• ChemBase ID: 261156
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cccc2)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
• InChIKey: HYKGLCSXVAAXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
• Synonyms: 4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD00937700
• PubChem SID: 164317066
• PubChem CID: 95755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2375636
• LogD (pH = 7.4): 4.246175
• Log P: 4.246286
• Molar Refractivity: 86.6589 cm^3
• Polarizability: 30.791803 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 4.461

Product Information

• Purity: 95%