2-[4-(1H-pyrazol-3-yl)phenoxy]pyrimidine

• ChemBase ID: 42375
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: n1c(cc[nH]1)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)
• InChIKey: DUEUESIXAVJTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-3-yl)phenoxy]pyrimidine
• IUPAC Traditional name: 2-[4-(1H-pyrazol-3-yl)phenoxy]pyrimidine
• Synonyms: 2-[4-(1H-Pyrazol-3-yl)phenoxy]pyrimidine

Database IDs

• MDL Number: MFCD01443797
• PubChem SID: 162047138
• PubChem CID: 2764389

CALCULATED PROPERTIES

• Acid pKa: 14.85518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5658755
• LogD (pH = 7.4): 2.5660658
• Log P: 2.5660684
• Molar Refractivity: 67.3607 cm^3
• Polarizability: 26.63306 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%