2-(1,3-benzothiazol-2-yl)-4-chloroaniline

• ChemBase ID: 236951
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(nc2c(s1)cccc2)c1c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C13H9ClN2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
• InChIKey: ULULTMFBERDAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04554585
• PubChem SID: 164292861
• PubChem CID: 961040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9130933
• LogD (pH = 7.4): 3.9133573
• Log P: 3.9133608
• Molar Refractivity: 81.7355 cm^3
• Polarizability: 28.899128 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.014

Product Information

• Purity: 95%