4-oxo-3-phenoxy-4H-chromen-7-yl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

• ChemBase ID: 183961
• Molecular Formular: C24H20ClNO6
• Molecular Mass: 453.8717
• Monoisotopic Mass: 453.09791505
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(Cc1ccc(cc1)O)N)cc2)Oc1ccccc1.Cl
• Canonical SMILES: O=C(C(Cc1ccc(cc1)O)N)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1.Cl
• InChI: InChI=1S/C24H19NO6.ClH/c25-20(12-15-6-8-16(26)9-7-15)24(28)31-18-10-11-19-21(13-18)29-14-22(23(19)27)30-17-4-2-1-3-5-17;/h1-11,13-14,20,26H,12,25H2;1H
• InChIKey: SIFXGIPXLBJVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

Database IDs

• PubChem SID: 164239871
• PubChem CID: 52993344

CALCULATED PROPERTIES

• Acid pKa: 9.504766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5382462
• LogD (pH = 7.4): 3.7349186
• Log P: 3.831165
• Molar Refractivity: 113.1013 cm^3
• Polarizability: 43.872337 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds