ethyl 7-acetamido-3,4-dihydro-2H-1-benzopyran-2-carboxylate

• ChemBase ID: 801340
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C1C(Oc2cc(ccc2C1)NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(O1)cc(cc2)NC(=O)C
• InChI: InChI=1S/C14H17NO4/c1-3-18-14(17)12-7-5-10-4-6-11(15-9(2)16)8-13(10)19-12/h4,6,8,12H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: OBZSDGQFKFXVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-acetamido-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• IUPAC Traditional name: ethyl 7-acetamido-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• Synonyms: ETHYL 7-(ACETYLAMINO)CHROMANE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 13.924563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7303836
• LogD (pH = 7.4): 1.7303835
• Log P: 1.7303838
• Molar Refractivity: 70.6424 cm^3
• Polarizability: 26.99746 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%