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

• ChemBase ID: 279648
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(nc2c(s1)cccc2)NC(C)C
• Canonical SMILES: CC(Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H12N2S/c1-7(2)11-10-12-8-5-3-4-6-9(8)13-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: DMIOFBJBVGKXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444688
• PubChem SID: 164335558
• PubChem CID: 591712

CALCULATED PROPERTIES

• Acid pKa: 15.349077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0409594
• LogD (pH = 7.4): 3.043846
• Log P: 3.0438828
• Molar Refractivity: 55.9632 cm^3
• Polarizability: 22.28592 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.465

Product Information

• Purity: 95%