6-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116398
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCCn1nccc1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCCn1cccn1
• InChI: InChI=1S/C13H14N4OS/c1-18-10-3-4-11-12(9-10)19-13(16-11)14-6-8-17-7-2-5-15-17/h2-5,7,9H,6,8H2,1H3,(H,14,16)
• InChIKey: YOIHJADVIZVXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methoxy-N-[2-(pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631729
• PubChem SID: 162101205
• PubChem CID: 45496461

CALCULATED PROPERTIES

• Acid pKa: 14.966356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3370423
• LogD (pH = 7.4): 2.3423417
• Log P: 2.3424096
• Molar Refractivity: 86.2514 cm^3
• Polarizability: 29.264814 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.554

Product Information

• Purity: 95+%