3-amino-4-propoxybenzoic acid

• ChemBase ID: 236901
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1cc(c(cc1)OCCC)N)O
• Canonical SMILES: CCCOc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)
• InChIKey: UZOZIVWRRZWJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-propoxybenzoic acid
• IUPAC Traditional name: 3-amino-4-propoxybenzoic acid
• Synonyms: 3-amino-4-propoxybenzoic acid

Database IDs

• MDL Number: MFCD09753811
• PubChem SID: 164292811
• PubChem CID: 108807

CALCULATED PROPERTIES

• Acid pKa: 5.075386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9349367
• LogD (pH = 7.4): -0.8001616
• Log P: 1.3794956
• Molar Refractivity: 53.7504 cm^3
• Polarizability: 20.016766 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%