1H-perimidine-2-carboxylic acid

• ChemBase ID: 228909
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1(nc2c3c([nH]1)cccc3ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2cccc3c2c([nH]1)ccc3
• InChI: InChI=1S/C12H8N2O2/c15-12(16)11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H,13,14)(H,15,16)
• InChIKey: SSLKCRRRVHOPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-perimidine-2-carboxylic acid
• IUPAC Traditional name: 1H-perimidine-2-carboxylic acid
• Synonyms: 1H-Perimidine-2-carboxylic acid

Database IDs

• CAS Number: 146603-28-3
• MDL Number: MFCD03656259
• PubChem SID: 164284819
• PubChem CID: 1514376

CALCULATED PROPERTIES

• Acid pKa: 3.3826227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13258736
• LogD (pH = 7.4): -1.1616728
• Log P: 2.24854
• Molar Refractivity: 61.8537 cm^3
• Polarizability: 23.134407 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%