2-[4-(3-cyanopropoxy)phenyl]acetic acid

• ChemBase ID: 270509
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N#CCCCOc1ccc(CC(=O)O)cc1
• Canonical SMILES: N#CCCCOc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H13NO3/c13-7-1-2-8-16-11-5-3-10(4-6-11)9-12(14)15/h3-6H,1-2,8-9H2,(H,14,15)
• InChIKey: BPRQDQVRHMVLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyanopropoxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(3-cyanopropoxy)phenyl]acetic acid
• Synonyms: 2-[4-(3-cyanopropoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD11131695
• PubChem SID: 164326419
• PubChem CID: 28398367

CALCULATED PROPERTIES

• Acid pKa: 4.0658145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.068523236
• LogD (pH = 7.4): -1.6051837
• Log P: 1.5149289
• Molar Refractivity: 58.3471 cm^3
• Polarizability: 22.426346 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%