2-(aminomethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 268156
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n12c(nc(cc1=O)CN)cccc2
• Canonical SMILES: NCc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C9H9N3O/c10-6-7-5-9(13)12-4-2-1-3-8(12)11-7/h1-5H,6,10H2
• InChIKey: QZENZOKMVUQPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(aminomethyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(aminomethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD16547734
• PubChem SID: 164324066
• PubChem CID: 47003241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1952286
• LogD (pH = 7.4): -1.6689204
• Log P: -0.41365278
• Molar Refractivity: 51.9494 cm^3
• Polarizability: 18.588623 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%