2-(1H-1,2,3-benzotriazol-1-yl)pyridin-3-amine

• ChemBase ID: 114724
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1(nnc2c1cccc2)c1ncccc1N
• Canonical SMILES: Nc1cccnc1n1nnc2c1cccc2
• InChI: InChI=1S/C11H9N5/c12-8-4-3-7-13-11(8)16-10-6-2-1-5-9(10)14-15-16/h1-7H,12H2
• InChIKey: SPAXFGJLYROTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-1-yl)pyridin-3-amine
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-1-yl)pyridin-3-amine
• Synonyms: 2-(1H-1,2,3-Benzotriazol-1-yl)pyridin-3-amine

Database IDs

• MDL Number: MFCD09863960
• PubChem SID: 162100223
• PubChem CID: 42281444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6306869
• LogD (pH = 7.4): 1.6307747
• Log P: 1.6307758
• Molar Refractivity: 61.5894 cm^3
• Polarizability: 23.616974 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.22153

Product Information

• Purity: 95+%