6-(propan-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 113827
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(nc2c(s1)cc(cc2)C(C)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(C)C
• InChI: InChI=1S/C10H12N2S/c1-6(2)7-3-4-8-9(5-7)13-10(11)12-8/h3-6H,1-2H3,(H2,11,12)
• InChIKey: JKQDAIVDZXQKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-isopropyl-1,3-benzothiazol-2-amine
• Synonyms: 6-Isopropyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 32895-14-0
• MDL Number: MFCD00183946
• PubChem SID: 162098960
• PubChem CID: 600983

CALCULATED PROPERTIES

• Acid pKa: 16.429207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1606143
• LogD (pH = 7.4): 3.2130897
• Log P: 3.213805
• Molar Refractivity: 55.4932 cm^3
• Polarizability: 22.200686 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.829

Product Information

• Purity: 95+%