N-[2-(pyridin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116405
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: c1(nc2c(s1)cccc2)NCCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H13N3S/c1-2-4-13-12(3-1)17-14(18-13)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,17)
• InChIKey: TXJKUDLTALUANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[2-(pyridin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: N-(2-pyridin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16213505
• PubChem SID: 162101668
• PubChem CID: 45496468

CALCULATED PROPERTIES

• Acid pKa: 15.497784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7719834
• LogD (pH = 7.4): 3.0601096
• Log P: 3.0659618
• Molar Refractivity: 74.0065 cm^3
• Polarizability: 29.061712 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.612

Product Information

• Purity: 95+%