6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

• ChemBase ID: 22527
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: Nc1sc2c(n1)CCC(C2)C(C)(C)C
• Canonical SMILES: Nc1nc2c(s1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C11H18N2S/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h7H,4-6H2,1-3H3,(H2,12,13)
• InChIKey: QXRJJJPFOHTPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiazole; 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 81779-11-5
• MDL Number: MFCD02854748
• PubChem SID: 160985834
• PubChem CID: 2757339

CALCULATED PROPERTIES

• Acid pKa: 17.764168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0693579
• LogD (pH = 7.4): 3.261481
• Log P: 3.2646263
• Molar Refractivity: 60.6099 cm^3
• Polarizability: 23.071417 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.647

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%