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

• ChemBase ID: 116345
• Molecular Formular: C13H10N4O2S
• Molecular Mass: 286.3091
• Monoisotopic Mass: 286.05244658
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)NCc1ccncc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(n2)NCc1ccncc1
• InChI: InChI=1S/C13H10N4O2S/c18-17(19)10-1-2-11-12(7-10)20-13(16-11)15-8-9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16)
• InChIKey: HVPJRVFATLISNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-nitro-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-nitro-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631690
• PubChem SID: 162101505
• PubChem CID: 45496416

CALCULATED PROPERTIES

• Molar Refractivity: 76.5762 cm^3
• Polarizability: 29.165676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.371663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.606907
• LogD (pH = 7.4): 2.7156549
• Log P: 2.7172847

PROPERTIES

Physical Property

• Partition Coefficient: 2.496

Product Information

• Purity: 95+%