1-{[4-(aminomethyl)phenyl]methyl}-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 262446
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1(c(=O)cccc1)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Cn1ccccc1=O.Cl
• InChI: InChI=1S/C13H14N2O.ClH/c14-9-11-4-6-12(7-5-11)10-15-8-2-1-3-13(15)16;/h1-8H,9-10,14H2;1H
• InChIKey: VULDQKRUJWUIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(aminomethyl)phenyl]methyl}-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 1-{[4-(aminomethyl)phenyl]methyl}pyridin-2-one hydrochloride
• Synonyms: 1-{[4-(aminomethyl)phenyl]methyl}-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD12913165
• PubChem SID: 164318356
• PubChem CID: 45792073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8969812
• LogD (pH = 7.4): -0.9566893
• Log P: 1.0907795
• Molar Refractivity: 66.028 cm^3
• Polarizability: 24.747473 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%