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

• ChemBase ID: 276210
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(nc2c(o1)cc(C(=O)N(C)C)cc2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C10H11N3O2/c1-13(2)9(14)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,1-2H3,(H2,11,12)
• InChIKey: GSMBERJTRUIBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382079
• PubChem SID: 164332120
• PubChem CID: 54594061

CALCULATED PROPERTIES

• Acid pKa: 13.794011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47304502
• LogD (pH = 7.4): 0.47318
• Log P: 0.47318187
• Molar Refractivity: 55.7686 cm^3
• Polarizability: 21.481447 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%