2-(quinazolin-4-yloxy)acetic acid

• ChemBase ID: 16642
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12c(ncnc1cccc2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h1-4,6H,5H2,(H,13,14)
• InChIKey: ILCNFBGYXLMVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinazolin-4-yloxy)acetic acid
• IUPAC Traditional name: (quinazolin-4-yloxy)acetic acid
• Synonyms: (Quinazolin-4-yloxy)acetic acid; 2-(quinazolin-4-yloxy)acetic acid; (Quinazolin-4-yloxy)-acetic acid

Database IDs

• CAS Number: 842959-64-2
• MDL Number: MFCD06740816
• PubChem SID: 160979949
• PubChem CID: 3148347

CALCULATED PROPERTIES

• Acid pKa: 3.442742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8331078
• LogD (pH = 7.4): -2.0838249
• Log P: 1.0178978
• Molar Refractivity: 51.6618 cm^3
• Polarizability: 20.933489 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.828

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%