5,7-dimethyl-N-(2-methylpropyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 234147
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: n1c(sc2c1cc(cc2C)C)NCC(C)C
• Canonical SMILES: CC(CNc1nc2c(s1)c(C)cc(c2)C)C
• InChI: InChI=1S/C13H18N2S/c1-8(2)7-14-13-15-11-6-9(3)5-10(4)12(11)16-13/h5-6,8H,7H2,1-4H3,(H,14,15)
• InChIKey: OOYPMKYHUDCCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-(2-methylpropyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-N-(2-methylpropyl)-1,3-benzothiazol-2-amine
• Synonyms: N-isobutyl-5,7-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05263766
• PubChem SID: 164290057
• PubChem CID: 4989044

CALCULATED PROPERTIES

• Acid pKa: 16.121311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.513631
• LogD (pH = 7.4): 4.5412807
• Log P: 4.541646
• Molar Refractivity: 70.6224 cm^3
• Polarizability: 27.660192 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.082

Product Information

• Purity: 95%