2-cyclopropyl-1,3-benzothiazol-6-amine

• ChemBase ID: 265616
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc2c(s1)cc(N)cc2)C1CC1
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C1CC1
• InChI: InChI=1S/C10H10N2S/c11-7-3-4-8-9(5-7)13-10(12-8)6-1-2-6/h3-6H,1-2,11H2
• InChIKey: KRMTVFAYLHDXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215179
• PubChem SID: 164321526
• PubChem CID: 43166897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1826355
• LogD (pH = 7.4): 2.1873465
• Log P: 2.1874068
• Molar Refractivity: 53.669 cm^3
• Polarizability: 21.461878 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%