3-methyl-4-(pyridin-3-yloxy)aniline

• ChemBase ID: 20402
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(cc(N)cc1)C)Oc1cnccc1
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1cccnc1
• InChI: InChI=1S/C12H12N2O/c1-9-7-10(13)4-5-12(9)15-11-3-2-6-14-8-11/h2-8H,13H2,1H3
• InChIKey: UAQLILFDDXPFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: 3-methyl-4-(pyridin-3-yloxy)aniline
• Synonyms: 3-Methyl-4-(3-pyridinyloxy)aniline; 3-methyl-4-(pyridin-3-yloxy)aniline

Database IDs

• MDL Number: MFCD08688386
• PubChem SID: 160983709
• PubChem CID: 21925267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8584329
• LogD (pH = 7.4): 1.9392444
• Log P: 1.940356
• Molar Refractivity: 59.8835 cm^3
• Polarizability: 22.667017 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.015

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%