2-N-phenylpyridine-2,5-diamine

• ChemBase ID: 266641
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c(Nc2ccccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(nc1)Nc1ccccc1
• InChI: InChI=1S/C11H11N3/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2,(H,13,14)
• InChIKey: NDNQUJQOJSNZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenylpyridine-2,5-diamine
• IUPAC Traditional name: 2-N-phenylpyridine-2,5-diamine
• Synonyms: 2-N-phenylpyridine-2,5-diamine; N~2~-phenylpyridine-2,5-diamine

Database IDs

• CAS Number: 4928-44-3
• MDL Number: MFCD07429598
• PubChem SID: 164322551
• PubChem CID: 3015331

CALCULATED PROPERTIES

• Acid pKa: 18.593914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.503294
• LogD (pH = 7.4): 1.9502748
• Log P: 1.9610307
• Molar Refractivity: 57.4012 cm^3
• Polarizability: 21.312164 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%