3-(4-nitrophenyl)imidazo[1,5-a]pyrazin-1-ol hydrochloride

• ChemBase ID: 255779
• Molecular Formular: C12H9ClN4O3
• Molecular Mass: 292.67786
• Monoisotopic Mass: 292.03631785
• SMILES: n1c(n2c(c1O)cncc2)c1ccc([N+](=O)[O-])cc1.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nc(c2n1ccnc2)O.Cl
• InChI: InChI=1S/C12H8N4O3.ClH/c17-12-10-7-13-5-6-15(10)11(14-12)8-1-3-9(4-2-8)16(18)19;/h1-7,17H;1H
• InChIKey: XJTYBVZEFNKXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)imidazo[1,5-a]pyrazin-1-ol hydrochloride
• IUPAC Traditional name: 3-(4-nitrophenyl)imidazo[1,5-a]pyrazin-1-ol hydrochloride
• Synonyms: 3-(4-nitrophenyl)imidazo[1,5-a]pyrazin-1-ol hydrochloride

Database IDs

• MDL Number: MFCD10686688
• PubChem SID: 164311689
• PubChem CID: 42956121

CALCULATED PROPERTIES

• Acid pKa: 9.788866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4475166
• LogD (pH = 7.4): 1.4476047
• Log P: 1.4493799
• Molar Refractivity: 78.9005 cm^3
• Polarizability: 25.817879 Å^3
• Polar Surface Area: 96.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%