2-hydroxy-2-(2-hydroxynaphthalen-1-yl)acetic acid

• ChemBase ID: 41740
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(C(C(=O)O)O)c2c(ccc1O)cccc2
• Canonical SMILES: OC(=O)C(c1c(O)ccc2c1cccc2)O
• InChI: InChI=1S/C12H10O4/c13-9-6-5-7-3-1-2-4-8(7)10(9)11(14)12(15)16/h1-6,11,13-14H,(H,15,16)
• InChIKey: KIJIBKVYISSOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(2-hydroxynaphthalen-1-yl)acetic acid
• IUPAC Traditional name: hydroxy(2-hydroxynaphthalen-1-yl)acetic acid
• Synonyms: 2-Hydroxy-2-(2-hydroxy-1-naphthyl)acetic acid; 2-Hydroxy-2-(2-hydroxynaphth-1-yl)acetic acid

Database IDs

• CAS Number: 624722-10-7
• MDL Number: MFCD06411618
• PubChem SID: 162046503
• PubChem CID: 2764087

CALCULATED PROPERTIES

• Acid pKa: 3.6699755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24609174
• LogD (pH = 7.4): -1.7379032
• Log P: 1.581747
• Molar Refractivity: 57.1349 cm^3
• Polarizability: 23.236258 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130 °C; 129-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%