2-[(furan-2-ylmethyl)(methyl)amino]benzoic acid

• ChemBase ID: 267265
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(N(Cc2occc2)C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1N(Cc1ccco1)C
• InChI: InChI=1S/C13H13NO3/c1-14(9-10-5-4-8-17-10)12-7-3-2-6-11(12)13(15)16/h2-8H,9H2,1H3,(H,15,16)
• InChIKey: HHTKAJYLLQQPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)(methyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)(methyl)amino]benzoic acid
• Synonyms: 2-[(furan-2-ylmethyl)(methyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12426598
• PubChem SID: 164323175
• PubChem CID: 43527040

CALCULATED PROPERTIES

• Acid pKa: 4.537293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5171309
• LogD (pH = 7.4): -0.25500196
• Log P: 2.5235922
• Molar Refractivity: 64.7463 cm^3
• Polarizability: 23.944344 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%