3-(4-aminopyridin-2-yl)benzaldehyde hydrochloride

• ChemBase ID: 291037
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: O=Cc1cccc(c2nccc(N)c2)c1.Cl
• Canonical SMILES: O=Cc1cccc(c1)c1nccc(c1)N.Cl
• InChI: InChI=1S/C12H10N2O.ClH/c13-11-4-5-14-12(7-11)10-3-1-2-9(6-10)8-15;/h1-8H,(H2,13,14);1H
• InChIKey: PIWWFSDCXGKVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopyridin-2-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 3-(4-aminopyridin-2-yl)benzaldehyde hydrochloride
• Synonyms: 3-(4-Aminopyridin-2-yl)benzaldehyde hydrochloride

Database IDs

• CAS Number: 1334500-04-7
• PubChem SID: 180676568
• PubChem CID: 56777406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24194558
• LogD (pH = 7.4): 0.86705565
• Log P: 1.6722255
• Molar Refractivity: 59.9497 cm^3
• Polarizability: 23.446169 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%