3-chloro-4-(pyridin-3-ylmethoxy)aniline dihydrochloride

• ChemBase ID: 256378
• Molecular Formular: C12H13Cl3N2O
• Molecular Mass: 307.60342
• Monoisotopic Mass: 306.00934609
• SMILES: c1(cc(N)ccc1OCc1cnccc1)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H11ClN2O.2ClH/c13-11-6-10(14)3-4-12(11)16-8-9-2-1-5-15-7-9;;/h1-7H,8,14H2;2*1H
• InChIKey: VMKJLXNSLKSOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-3-ylmethoxy)aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-4-(pyridin-3-ylmethoxy)aniline dihydrochloride
• Synonyms: 3-chloro-4-(pyridin-3-ylmethoxy)aniline dihydrochloride

Database IDs

• MDL Number: MFCD11099411
• PubChem SID: 164312288
• PubChem CID: 42937475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0167396
• LogD (pH = 7.4): 2.0964036
• Log P: 2.097494
• Molar Refractivity: 64.4821 cm^3
• Polarizability: 24.561914 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%