2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 240240
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(nc2c(o1)ccc(C(=O)O)c2)N(C)C
• Canonical SMILES: CN(c1oc2c(n1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C10H10N2O3/c1-12(2)10-11-7-5-6(9(13)14)3-4-8(7)15-10/h3-5H,1-2H3,(H,13,14)
• InChIKey: DFWIVVWIHWGKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid
• Synonyms: 2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22392093
• PubChem SID: 164296150
• PubChem CID: 71695315

CALCULATED PROPERTIES

• Acid pKa: 3.7710528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039557263
• LogD (pH = 7.4): -1.5057073
• Log P: 1.7697421
• Molar Refractivity: 53.8812 cm^3
• Polarizability: 20.987604 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.181

Product Information

• Purity: 95%