2-amino-5-tert-butylbenzoic acid

• ChemBase ID: 262400
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(cc(C(C)(C)C)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)C(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)
• InChIKey: ULCQYHAVDRBIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-tert-butylbenzoic acid
• IUPAC Traditional name: 2-amino-5-tert-butylbenzoic acid
• Synonyms: 2-amino-5-tert-butylbenzoic acid

Database IDs

• MDL Number: MFCD05664858
• PubChem SID: 164318310
• PubChem CID: 13222182

CALCULATED PROPERTIES

• Acid pKa: 5.0118146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1125376
• LogD (pH = 7.4): 0.38763493
• Log P: 2.996959
• Molar Refractivity: 56.6805 cm^3
• Polarizability: 21.078508 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.034

Product Information

• Purity: 95%