4-(7-chloro-1,3-benzothiazol-2-yl)aniline

• ChemBase ID: 235617
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: s1c(nc2c1c(Cl)ccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(s1)c(Cl)ccc2
• InChI: InChI=1S/C13H9ClN2S/c14-10-2-1-3-11-12(10)17-13(16-11)8-4-6-9(15)7-5-8/h1-7H,15H2
• InChIKey: OVKZSJHNHFBPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloro-1,3-benzothiazol-2-yl)aniline
• IUPAC Traditional name: 4-(7-chloro-1,3-benzothiazol-2-yl)aniline
• Synonyms: 4-(7-chloro-1,3-benzothiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD11637006
• PubChem SID: 164291527
• PubChem CID: 43306325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9120443
• LogD (pH = 7.4): 3.9133441
• Log P: 3.9133608
• Molar Refractivity: 81.7355 cm^3
• Polarizability: 28.930145 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%