2-(4-hydroxyphenyl)pyrimidin-5-ol

• ChemBase ID: 158692
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc(ccc1c1ncc(cn1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1ncc(cn1)O
• InChI: InChI=1S/C10H8N2O2/c13-8-3-1-7(2-4-8)10-11-5-9(14)6-12-10/h1-6,13-14H
• InChIKey: BKOPBDRWHKDPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)pyrimidin-5-ol
• IUPAC Traditional name: 2-(4-hydroxyphenyl)pyrimidin-5-ol
• Synonyms: 2-(4-Hydroxyphenyl)-5-pyrimidinol

Database IDs

• CAS Number: 142172-97-2
• MDL Number: MFCD01321266
• PubChem SID: 162252828; 24870653
• PubChem CID: 5997646

CALCULATED PROPERTIES

• Acid pKa: 8.751702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8388513
• LogD (pH = 7.4): 1.8205847
• Log P: 1.8391612
• Molar Refractivity: 62.0952 cm^3
• Polarizability: 20.018654 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Impurities: <10% water
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 472077

Packaging
1 g in glass bottle