3-(pyridin-2-ylmethoxy)aniline dihydrochloride

• ChemBase ID: 256562
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: n1c(COc2cc(N)ccc2)cccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)OCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H12N2O.2ClH/c13-10-4-3-6-12(8-10)15-9-11-5-1-2-7-14-11;;/h1-8H,9,13H2;2*1H
• InChIKey: ZHIZQYWETCRYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-ylmethoxy)aniline dihydrochloride
• IUPAC Traditional name: 3-(pyridin-2-ylmethoxy)aniline dihydrochloride
• Synonyms: 3-(pyridin-2-ylmethoxy)aniline dihydrochloride

Database IDs

• MDL Number: MFCD10686920
• PubChem SID: 164312472
• PubChem CID: 42937283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5582069
• LogD (pH = 7.4): 1.574708
• Log P: 1.5749211
• Molar Refractivity: 59.1551 cm^3
• Polarizability: 22.682863 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%