1-N-[(1-15N)pyridin-2-yl]benzene-1,2-di(15N)amine

• ChemBase ID: 177153
• Molecular Formular: C11H11N3
• Molecular Mass: 188.20536669
• Monoisotopic Mass: 188.08640205
• SMILES: c1cccc(c1[15NH2])[15NH]c1cccc[15n]1
• Canonical SMILES: [15NH2]c1ccccc1[15NH]c1cccc[15n]1
• InChI: InChI=1S/C11H11N3/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,12H2,(H,13,14)/i12+1,13+1,14+1
• InChIKey: SMNUYINHUNGHMQ-WEQCDQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(1-^1^5N)pyridin-2-yl]benzene-1,2-di(^1^5N)amine
• IUPAC Traditional name: 1-N-[(1-^1^5N)pyridin-2-yl]benzene-1,2-di(^1^5N)amine
• Synonyms: 2-(o-Aminoanilino)-pyridine-15N3; N-(2-Pyridyl)phenylenediamine-15N3; N-(2-Pyridinyl)-1,2-benzenediamine-15N3

Database IDs

• PubChem SID: 164233063
• PubChem CID: 46782819

CALCULATED PROPERTIES

• Acid pKa: 17.445532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7321765
• LogD (pH = 7.4): 1.9571829
• Log P: 1.9610307
• Molar Refractivity: 57.4012 cm^3
• Polarizability: 21.313076 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol

DETAILS

Toronto Research Chemicals - P991647

An intermediate in the preparation of labelled α-Carboline