2-{[4-hydroxy-1-(2H3)methyl-7-phenoxyisoquinolin-3-yl]formamido}acetic acid

• ChemBase ID: 170879
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: c12c(c(nc(c1O)C(=O)NCC(=O)O)C)cc(cc2)Oc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)c1nc(C)c2c(c1O)ccc(c2)Oc1ccccc1
• InChI: InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
• InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-1-(^2H₃)methyl-7-phenoxyisoquinolin-3-yl]formamido}acetic acid
• IUPAC Traditional name: {[4-hydroxy-1-(^2H₃)methyl-7-phenoxyisoquinolin-3-yl]formamido}acetic acid
• Synonyms: [[(4-Hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]amino]acetic Acid-d3; N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine-d3

Database IDs

• PubChem SID: 164226789
• PubChem CID: 71749178

CALCULATED PROPERTIES

• Acid pKa: 3.3496912
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41618487
• LogD (pH = 7.4): -0.86181355
• Log P: 2.3395884
• Molar Refractivity: 92.8522 cm^3
• Polarizability: 36.754383 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948182

Labelled N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine, a hypoxia-inducible factor (HIF) prolyl hydroxylase inhibitor used to increase white blood cell levels in blood and hematopoietic progenitor cells in bone marrow.