diphenylpyrimidine-4,6-diol

• ChemBase ID: 135485
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1ccc(cc1)c1c(nc(nc1O)c1ccccc1)O
• Canonical SMILES: Oc1nc(nc(c1c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-15-13(11-7-3-1-4-8-11)16(20)18-14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20)
• InChIKey: XYXQJMOZTJTMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylpyrimidine-4,6-diol
• IUPAC Traditional name: diphenylpyrimidine-4,6-diol
• Synonyms: 2,5-Diphenyl-4,6-pyrimidinediol; 4,6-Dihydroxy-2,5-diphenylpyrimidine; 2,5-二苯基-4,6-嘧啶二醇; 4,6-二羟基-2,5-二苯基嘧啶

Database IDs

• CAS Number: 29133-86-6
• MDL Number: MFCD00216578
• PubChem SID: 24866648; 162229759
• PubChem CID: 824766

CALCULATED PROPERTIES

• Acid pKa: 11.764437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.748865
• LogD (pH = 7.4): 4.7488475
• Log P: 4.7488656
• Molar Refractivity: 87.8584 cm^3
• Polarizability: 31.030327 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C16H12N2O2