2-tert-butyl-1,3-benzothiazol-6-amine

• ChemBase ID: 284068
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(s1)cc(N)cc2)C(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C(C)(C)C
• InChI: InChI=1S/C11H14N2S/c1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,12H2,1-3H3
• InChIKey: QKGGZKTXLRYIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-tert-butyl-1,3-benzothiazol-6-amine
• Synonyms: 2-tert-butyl-1,3-benzothiazol-6-amine

Database IDs

• MDL Number: MFCD11106677
• PubChem SID: 180669599
• PubChem CID: 23312053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2025347
• LogD (pH = 7.4): 3.2070887
• Log P: 3.207147
• Molar Refractivity: 59.9722 cm^3
• Polarizability: 24.043148 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%