6-(morpholine-4-carbonyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 276214
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1c(oc2c1ccc(C(=O)N1CCOCC1)c2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C12H13N3O3/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2,(H2,13,14)
• InChIKey: YYGZVPWBWUDERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-carbonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 6-(morpholine-4-carbonyl)-1,3-benzoxazol-2-amine
• Synonyms: 6-[(morpholin-4-yl)carbonyl]-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD19382083
• PubChem SID: 164332124
• PubChem CID: 54594065

CALCULATED PROPERTIES

• Acid pKa: 13.793548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25454557
• LogD (pH = 7.4): 0.25467956
• Log P: 0.25468144
• Molar Refractivity: 64.8431 cm^3
• Polarizability: 25.148888 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%