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

• ChemBase ID: 229820
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(s1)cccc2)NCC(C)C
• Canonical SMILES: CC(CNc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C11H14N2S/c1-8(2)7-12-11-13-9-5-3-4-6-10(9)14-11/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: SMGKWHWIOTWYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2-methylpropyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-isobutyl-amine

Database IDs

• CAS Number: 24622-32-0
• MDL Number: MFCD03152764
• PubChem SID: 164285730
• PubChem CID: 591676

CALCULATED PROPERTIES

• Acid pKa: 15.57993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.51178
• LogD (pH = 7.4): 3.5147648
• Log P: 3.5148032
• Molar Refractivity: 60.54 cm^3
• Polarizability: 24.131638 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.084

Product Information

• Purity: 95%