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

• ChemBase ID: 116305
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: n1c(sc2c1c(ccc2)C)NCc1cnccc1
• Canonical SMILES: Cc1cccc2c1nc(s2)NCc1cccnc1
• InChI: InChI=1S/C14H13N3S/c1-10-4-2-6-12-13(10)17-14(18-12)16-9-11-5-3-7-15-8-11/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: ROFGPJMGLGXZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986765
• PubChem SID: 162101663
• PubChem CID: 33678370

CALCULATED PROPERTIES

• Acid pKa: 14.838722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2129092
• LogD (pH = 7.4): 3.2896414
• Log P: 3.290722
• Molar Refractivity: 74.2927 cm^3
• Polarizability: 29.056387 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.81

Product Information

• Purity: 95+%