2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acid

• ChemBase ID: 39259
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1cc(ccc1NC(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: ZXYKUPPWJMOKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]phenyl}acetic acid
• Synonyms: Boc-(4-aminophenyl)acetic acid; 2-(4-((tert-Butoxycarbonyl)amino)phenyl)acetic acid; {4-[(tert-butoxycarbonyl)amino]phenyl}acetic acid

Database IDs

• CAS Number: 81196-09-0
• MDL Number: MFCD00099367
• PubChem SID: 161002566
• PubChem CID: 2824993

CALCULATED PROPERTIES

• Acid pKa: 3.7442539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76590526
• LogD (pH = 7.4): -0.76514494
• Log P: 2.5219553
• Molar Refractivity: 67.6578 cm^3
• Polarizability: 25.649324 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.12

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%