N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116304
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(nc2c(s1)cccc2)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H11N3S/c1-2-6-12-11(5-1)16-13(17-12)15-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16)
• InChIKey: WYAOWBJMLVWESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD02953320
• PubChem SID: 162101500
• PubChem CID: 42281698

CALCULATED PROPERTIES

• Acid pKa: 14.434623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.701891
• LogD (pH = 7.4): 2.7762506
• Log P: 2.7773006
• Molar Refractivity: 69.2515 cm^3
• Polarizability: 27.293673 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52

Product Information

• Purity: 95+%