2-[(1-hydroxynaphthalen-2-yl)oxy]acetic acid

• ChemBase ID: 170967
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1ccc2c(c1)c(c(cc2)OCC(=O)O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1O)cccc2
• InChI: InChI=1S/C12H10O4/c13-11(14)7-16-10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,15H,7H2,(H,13,14)
• InChIKey: LXSWIXILIIQGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxynaphthalen-2-yl)oxy]acetic acid
• IUPAC Traditional name: [(1-hydroxynaphthalen-2-yl)oxy]acetic acid
• Synonyms: [(1-Hydroxy-2-naphthyl)oxy]acetic Acid; 2-[(1-Hydroxy-2-naphthalenyl)oxy]acetic Acid

Database IDs

• CAS Number: 72836-73-8
• PubChem SID: 164226877
• PubChem CID: 53434907

CALCULATED PROPERTIES

• Acid pKa: 3.70705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18743946
• LogD (pH = 7.4): -1.3259106
• Log P: 1.9794693
• Molar Refractivity: 57.0369 cm^3
• Polarizability: 23.302446 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948595

Reagent used in the preparation of antitumor agents against sarcoma.