6-(aminomethyl)-1,2-dihydropyridin-2-one dihydrochloride

• ChemBase ID: 246464
• Molecular Formular: C6H10Cl2N2O
• Molecular Mass: 197.0624
• Monoisotopic Mass: 196.01701831
• SMILES: [nH]1c(=O)cccc1CN.Cl.Cl
• Canonical SMILES: NCc1cccc(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C6H8N2O.2ClH/c7-4-5-2-1-3-6(9)8-5;;/h1-3H,4,7H2,(H,8,9);2*1H
• InChIKey: CUXNMSGDOMEVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,2-dihydropyridin-2-one dihydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-1H-pyridin-2-one dihydrochloride
• Synonyms: 6-(aminomethyl)-1,2-dihydropyridin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD23144306
• PubChem SID: 164302374
• PubChem CID: 71758002

CALCULATED PROPERTIES

• Acid pKa: 11.003394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.684552
• LogD (pH = 7.4): -2.1260061
• Log P: -0.93485713
• Molar Refractivity: 37.0656 cm^3
• Polarizability: 13.305666 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -1.62

Product Information

• Purity: 95%