6-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 141979
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1ccc(cc1)c1cc(ncn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: WPZVBDSJGHLIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-phenylpyrimidine-4-carboxylic acid
• Synonyms: 6-Phenyl-4-pyrimidinecarboxylic acid; 6-苯基-4-嘧啶羧酸

Database IDs

• CAS Number: 28668-32-8
• MDL Number: MFCD06200701
• PubChem SID: 24882571; 162236211
• PubChem CID: 12582972

CALCULATED PROPERTIES

• Acid pKa: 3.5295324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12287808
• LogD (pH = 7.4): -1.2526164
• Log P: 2.1262443
• Molar Refractivity: 54.3707 cm^3
• Polarizability: 21.821682 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H8N2O2

DETAILS

Sigma Aldrich - 633674

Packaging
1, 5 g in glass bottle