4-N-phenylpyridine-3,4-diamine

• ChemBase ID: 243442
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1(Nc2ccccc2)c(N)cncc1
• Canonical SMILES: Nc1cnccc1Nc1ccccc1
• InChI: InChI=1S/C11H11N3/c12-10-8-13-7-6-11(10)14-9-4-2-1-3-5-9/h1-8H,12H2,(H,13,14)
• InChIKey: FVUVDAATDDOHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-phenylpyridine-3,4-diamine
• IUPAC Traditional name: 4-N-phenylpyridine-3,4-diamine
• Synonyms: 4-N-phenylpyridine-3,4-diamine

Database IDs

• MDL Number: MFCD00184148
• PubChem SID: 164299352
• PubChem CID: 10583675

CALCULATED PROPERTIES

• Acid pKa: 18.701305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38584313
• LogD (pH = 7.4): 0.62863296
• Log P: 1.3665732
• Molar Refractivity: 57.0877 cm^3
• Polarizability: 21.31032 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%