2-{[4-(propan-2-yloxy)phenyl]formamido}acetic acid

• ChemBase ID: 228399
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(NCC(=O)O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC(=O)O)C
• InChI: InChI=1S/C12H15NO4/c1-8(2)17-10-5-3-9(4-6-10)12(16)13-7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: YDKJMFDJOJQCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yloxy)phenyl]formamido}acetic acid
• IUPAC Traditional name: [(4-isopropoxyphenyl)formamido]acetic acid
• Synonyms: (4-Isopropoxy-benzoylamino)-acetic acid

Database IDs

• CAS Number: 51220-54-3
• MDL Number: MFCD00440467
• PubChem SID: 164284309
• PubChem CID: 870166

CALCULATED PROPERTIES

• Acid pKa: 3.1240084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2071018
• LogD (pH = 7.4): -2.3166285
• Log P: 1.1412572
• Molar Refractivity: 61.7483 cm^3
• Polarizability: 23.609854 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%