3-(4-amino-2-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 14370
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c2cc3c(oc2=O)cccc3)c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H13NO3/c1-19-15-9-11(17)6-7-12(15)13-8-10-4-2-3-5-14(10)20-16(13)18/h2-9H,17H2,1H3
• InChIKey: ZNTKIICGKNNUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-2-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-amino-2-methoxyphenyl)chromen-2-one
• Synonyms: 3-(4-Amino-2-methoxy-phenyl)-chromen-2-one

Database IDs

• MDL Number: MFCD02258023
• PubChem SID: 160977677
• PubChem CID: 736324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4636824
• LogD (pH = 7.4): 2.4648354
• Log P: 2.4648502
• Molar Refractivity: 77.1643 cm^3
• Polarizability: 29.012913 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false