2-[(3-hydroxyphenyl)formamido]acetic acid

• ChemBase ID: 4722
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(O)CNC(=O)c1cccc(O)c1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
• InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxyphenyl)formamido]acetic acid
• IUPAC Traditional name: 3-hydroxyhippuric acid
• Synonyms: 3-Hydroxyhippuric acid; 2-[(3-hydroxyphenyl)formamido]acetic acid

Database IDs

• MDL Number: MFCD09044170
• PubChem SID: 160968154; 99443540
• PubChem CID: 450268

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2466686
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0115728
• LogD (pH = 7.4): -3.2307625
• Log P: 0.22198017
• Molar Refractivity: 48.0986 cm^3
• Polarizability: 18.070238 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.52
• LOG S: -1.83
• Solubility (Water): 2.91e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07069

Drug information: experimental