3-amino-4H-pyrido[1,2-a]pyrimidin-4-one dihydrochloride

• ChemBase ID: 55502
• Molecular Formular: C8H9Cl2N3O
• Molecular Mass: 234.08256
• Monoisotopic Mass: 233.01226728
• SMILES: c1(=O)c(cnc2n1cccc2)N.Cl.Cl
• Canonical SMILES: Nc1cnc2n(c1=O)cccc2.Cl.Cl
• InChI: InChI=1S/C8H7N3O.2ClH/c9-6-5-10-7-3-1-2-4-11(7)8(6)12;;/h1-5H,9H2;2*1H
• InChIKey: GJTWENJMACDCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4H-pyrido[1,2-a]pyrimidin-4-one dihydrochloride
• IUPAC Traditional name: 3-aminopyrido[1,2-a]pyrimidin-4-one dihydrochloride
• Synonyms: 3-Amino-4H-pyrido[1,2-a]pyrimidin-4-one dihydrochloride

Database IDs

• MDL Number: MFCD18071320
• PubChem SID: 162060265
• PubChem CID: 56773599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34594432
• LogD (pH = 7.4): -0.34593904
• Log P: -0.34593898
• Molar Refractivity: 46.554 cm^3
• Polarizability: 16.368172 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false