2-amino-N-ethyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 276215
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(oc2c1ccc(C(=O)NCC)c2)N
• Canonical SMILES: CCNC(=O)c1ccc2c(c1)oc(n2)N
• InChI: InChI=1S/C10H11N3O2/c1-2-12-9(14)6-3-4-7-8(5-6)15-10(11)13-7/h3-5H,2H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: UYJFMZIBTOPNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-ethyl-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-amino-N-ethyl-1,3-benzoxazole-6-carboxamide

Database IDs

• MDL Number: MFCD19382084
• PubChem SID: 164332125
• PubChem CID: 54594066

CALCULATED PROPERTIES

• Acid pKa: 13.713847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60617536
• LogD (pH = 7.4): 0.60631186
• Log P: 0.60631377
• Molar Refractivity: 55.6205 cm^3
• Polarizability: 21.481552 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%