3-amino-1,2-benzoxazole-5-carbaldehyde

• ChemBase ID: 244101
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12c(noc1ccc(c2)C=O)N
• Canonical SMILES: Nc1noc2c1cc(C=O)cc2
• InChI: InChI=1S/C8H6N2O2/c9-8-6-3-5(4-11)1-2-7(6)12-10-8/h1-4H,(H2,9,10)
• InChIKey: UQYYIXGRQZJGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-benzoxazole-5-carbaldehyde
• IUPAC Traditional name: 3-amino-1,2-benzoxazole-5-carbaldehyde
• Synonyms: 3-amino-1,2-benzoxazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD18804968
• PubChem SID: 164300011
• PubChem CID: 57358416

CALCULATED PROPERTIES

• Acid pKa: 16.035488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8346973
• LogD (pH = 7.4): 0.83470297
• Log P: 0.834703
• Molar Refractivity: 45.4256 cm^3
• Polarizability: 16.859974 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%