2-(pyridin-2-ylmethoxy)aniline dihydrochloride

• ChemBase ID: 30849
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: O(c1c(N)cccc1)Cc1ncccc1.Cl.Cl
• Canonical SMILES: Nc1ccccc1OCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H12N2O.2ClH/c13-11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10;;/h1-8H,9,13H2;2*1H
• InChIKey: MIJDDIMQMYTBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethoxy)aniline dihydrochloride
• IUPAC Traditional name: 2-(pyridin-2-ylmethoxy)aniline dihydrochloride
• Synonyms: 2-(Pyridin-2-ylmethoxy)-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506514
• PubChem SID: 160994156
• PubChem CID: 45595815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5457188
• LogD (pH = 7.4): 1.5745459
• Log P: 1.5749211
• Molar Refractivity: 59.1551 cm^3
• Polarizability: 22.683834 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false