3-amino-4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 88313
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: O=C(c1cc(c(cc1)OCC(C)C)N)O
• Canonical SMILES: CC(COc1ccc(cc1N)C(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-7(2)6-15-10-4-3-8(11(13)14)5-9(10)12/h3-5,7H,6,12H2,1-2H3,(H,13,14)
• InChIKey: PFKFAAZXTCLEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-amino-4-(2-methylpropoxy)benzoic acid
• Synonyms: 3-Amino-4-(2-methylpropoxy)benzoic acid; 5-Carboxy-2-(isobutoxy)aniline; 3-Amino-4-(isobutoxy)benzoic acid

Database IDs

• MDL Number: MFCD12168706
• PubChem SID: 162075287
• PubChem CID: 20217459

CALCULATED PROPERTIES

• Acid pKa: 5.0769176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2991312
• LogD (pH = 7.4): -0.4354744
• Log P: 1.7373899
• Molar Refractivity: 58.222 cm^3
• Polarizability: 21.850824 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold