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

• ChemBase ID: 116312
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: c1(nc2c(s1)cc(cc2)C)NCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C14H13N3S/c1-10-4-5-12-13(7-10)18-14(17-12)16-9-11-3-2-6-15-8-11/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: MLUXSXBMMYQCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986768
• PubChem SID: 162101192
• PubChem CID: 33678379

CALCULATED PROPERTIES

• Acid pKa: 14.489937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2137325
• LogD (pH = 7.4): 3.2896519
• Log P: 3.290722
• Molar Refractivity: 74.2927 cm^3
• Polarizability: 29.055216 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.85

Product Information

• Purity: 95+%