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

• ChemBase ID: 16635
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c12c(sc(n1)C(C)C)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C(C)C
• InChI: InChI=1S/C10H12N2S/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10/h3-6H,11H2,1-2H3
• InChIKey: HWXYBXYFYWOVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42517-23-7
• MDL Number: MFCD03486863
• PubChem SID: 160979942
• PubChem CID: 3147256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6458013
• LogD (pH = 7.4): 2.651065
• Log P: 2.6511326
• Molar Refractivity: 55.4712 cm^3
• Polarizability: 22.197266 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.007

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%