3-phenylimidazo[1,5-a]pyrazin-1-ol hydrochloride

• ChemBase ID: 252435
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: n1c(n2c(c1O)cncc2)c1ccccc1.Cl
• Canonical SMILES: Oc1nc(n2c1cncc2)c1ccccc1.Cl
• InChI: InChI=1S/C12H9N3O.ClH/c16-12-10-8-13-6-7-15(10)11(14-12)9-4-2-1-3-5-9;/h1-8,16H;1H
• InChIKey: KGAAWMFSYPJYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylimidazo[1,5-a]pyrazin-1-ol hydrochloride
• IUPAC Traditional name: 3-phenylimidazo[1,5-a]pyrazin-1-ol hydrochloride
• Synonyms: 3-phenylimidazo[1,5-a]pyrazin-1-ol hydrochloride

Database IDs

• MDL Number: MFCD08457591
• PubChem SID: 164308345
• PubChem CID: 20849993

CALCULATED PROPERTIES

• Acid pKa: 9.800744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5071104
• LogD (pH = 7.4): 1.507658
• Log P: 1.5093957
• Molar Refractivity: 71.5758 cm^3
• Polarizability: 23.954105 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%
• Salt Data: HCl