3-amino-4-butoxybenzoic acid

• ChemBase ID: 88314
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: O=C(c1cc(c(cc1)OCCCC)N)O
• Canonical SMILES: CCCCOc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C11H15NO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)
• InChIKey: FEDSDLQMPFVLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-butoxybenzoic acid
• IUPAC Traditional name: 3-amino-4-butoxybenzoic acid
• Synonyms: 2-Butoxy-5-carboxyaniline; 2-Amino-4-carboxyphenyl but-1-yl ether; 3-Amino-4-butoxybenzoic acid

Database IDs

• MDL Number: MFCD12168705
• PubChem SID: 162075288
• PubChem CID: 20975773

CALCULATED PROPERTIES

• Acid pKa: 5.0773225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3789648
• LogD (pH = 7.4): -0.3555501
• Log P: 1.8167378
• Molar Refractivity: 58.3514 cm^3
• Polarizability: 21.850836 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold