5-methoxy-2-(propylamino)benzoic acid

• ChemBase ID: 276559
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(C(=O)O)c(ccc(c1)OC)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)O)OC
• InChI: InChI=1S/C11H15NO3/c1-3-6-12-10-5-4-8(15-2)7-9(10)11(13)14/h4-5,7,12H,3,6H2,1-2H3,(H,13,14)
• InChIKey: DWQAAZGHNMUGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(propylamino)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-(propylamino)benzoic acid
• Synonyms: 5-methoxy-2-(propylamino)benzoic acid

Database IDs

• MDL Number: MFCD19382220
• PubChem SID: 164332469
• PubChem CID: 54594237

CALCULATED PROPERTIES

• Acid pKa: 2.1676574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0475516
• LogD (pH = 7.4): -0.33366144
• Log P: 1.2287316
• Molar Refractivity: 59.2438 cm^3
• Polarizability: 21.849913 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.467

Product Information

• Purity: 95%