2-(7-amino-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 287711
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: O=C(O)Cc1c2c(oc(=O)c1)cc(N)cc2
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1ccc(c2)N
• InChI: InChI=1S/C11H9NO4/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5H,3,12H2,(H,13,14)
• InChIKey: BPASMQQUFOLZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-amino-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (7-amino-2-oxochromen-4-yl)acetic acid
• Synonyms: (7-Amino-2-oxo-2H-chromen-4-yl)acetic acid

Database IDs

• CAS Number: 85157-21-7
• PubChem SID: 180673242
• PubChem CID: 12050459

CALCULATED PROPERTIES

• Acid pKa: 2.8564427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.305017
• LogD (pH = 7.4): -2.869634
• Log P: -0.21192722
• Molar Refractivity: 56.7974 cm^3
• Polarizability: 21.095634 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%