N-(3-methylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 279851
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-10-5-4-6-11(9-10)15-14-16-12-7-2-3-8-13(12)17-14/h2-9H,1H3,(H,15,16)
• InChIKey: DUCLWWDKHUISQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-methylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(3-methylphenyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD08444981
• PubChem SID: 164335761
• PubChem CID: 12518932

CALCULATED PROPERTIES

• Acid pKa: 13.166384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7501082
• LogD (pH = 7.4): 4.751056
• Log P: 4.751069
• Molar Refractivity: 70.1294 cm^3
• Polarizability: 28.146248 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.105

Product Information

• Purity: 95%