methyl 3-[(1,3-benzoxazol-2-yl)amino]propanoate

• ChemBase ID: 269803
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c(oc2c1cccc2)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNc1nc2c(o1)cccc2
• InChI: InChI=1S/C11H12N2O3/c1-15-10(14)6-7-12-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: DAJLYVDAFQOOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1,3-benzoxazol-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
• Synonyms: methyl 3-(1,3-benzoxazol-2-ylamino)propanoate

Database IDs

• MDL Number: MFCD12819639
• PubChem SID: 164325713
• PubChem CID: 47277708

CALCULATED PROPERTIES

• Acid pKa: 14.305313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3377655
• LogD (pH = 7.4): 1.3377833
• Log P: 1.3377837
• Molar Refractivity: 57.9433 cm^3
• Polarizability: 23.094227 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.019

Product Information

• Purity: 95%