2-[(4-hydroxyphenyl)formamido]acetic acid

• ChemBase ID: 269265
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
• InChIKey: ZMHLUFWWWPBTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-hydroxyphenyl)formamido]acetic acid
• Synonyms: 2-[(4-hydroxyphenyl)formamido]acetic acid

Database IDs

• MDL Number: MFCD00237117
• PubChem SID: 164325175
• PubChem CID: 151012

CALCULATED PROPERTIES

• Acid pKa: 3.2385616
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.019478
• LogD (pH = 7.4): -3.2509255
• Log P: 0.22198017
• Molar Refractivity: 48.0986 cm^3
• Polarizability: 18.069653 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%