N-(5-methylheptyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229812
• Molecular Formular: C15H22N2S
• Molecular Mass: 262.41358
• Monoisotopic Mass: 262.15036971
• SMILES: c1(nc2c(s1)cccc2)NCCCCC(CC)C
• Canonical SMILES: CCC(CCCCNc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C15H22N2S/c1-3-12(2)8-6-7-11-16-15-17-13-9-4-5-10-14(13)18-15/h4-5,9-10,12H,3,6-8,11H2,1-2H3,(H,16,17)
• InChIKey: HNZDXUSWDYGVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylheptyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(5-methylheptyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(5-methyl-heptyl)-amine

Database IDs

• MDL Number: MFCD03152765
• PubChem SID: 164285722
• PubChem CID: 3814962

CALCULATED PROPERTIES

• Acid pKa: 15.696387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2120914
• LogD (pH = 7.4): 5.2150855
• Log P: 5.215124
• Molar Refractivity: 79.021 cm^3
• Polarizability: 31.516157 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.2

Product Information

• Purity: 95%