4-oxo-3-phenoxy-4H-chromen-7-yl 2-aminoacetate hydrochloride

• ChemBase ID: 183274
• Molecular Formular: C17H14ClNO5
• Molecular Mass: 347.74976
• Monoisotopic Mass: 347.05605023
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CN)cc2)Oc1ccccc1.Cl
• Canonical SMILES: NCC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1.Cl
• InChI: InChI=1S/C17H13NO5.ClH/c18-9-16(19)23-12-6-7-13-14(8-12)21-10-15(17(13)20)22-11-4-2-1-3-5-11;/h1-8,10H,9,18H2;1H
• InChIKey: YUZHBGCIFKIVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 2-aminoacetate hydrochloride
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 2-aminoacetate hydrochloride

Database IDs

• PubChem SID: 164239184
• PubChem CID: 52993299

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6644319
• LogD (pH = 7.4): 1.8261203
• Log P: 1.9096398
• Molar Refractivity: 82.0075 cm^3
• Polarizability: 31.84528 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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