4-(4-cyano-2-methoxyphenoxy)butanoic acid

• ChemBase ID: 258330
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N#Cc1cc(c(cc1)OCCCC(=O)O)OC
• Canonical SMILES: COc1cc(C#N)ccc1OCCCC(=O)O
• InChI: InChI=1S/C12H13NO4/c1-16-11-7-9(8-13)4-5-10(11)17-6-2-3-12(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• InChIKey: NXACKLUACWSJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyano-2-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-cyano-2-methoxyphenoxy)butanoic acid
• Synonyms: 4-(4-cyano-2-methoxyphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09808518
• PubChem SID: 164314240
• PubChem CID: 20115175

CALCULATED PROPERTIES

• Acid pKa: 3.3766012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5922751
• LogD (pH = 7.4): -1.8910552
• Log P: 1.5176567
• Molar Refractivity: 60.245 cm^3
• Polarizability: 23.283669 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%