2-(4-aminophenyl)butanedioic acid

• ChemBase ID: 53400
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(C(CC(=O)O)c1ccc(N)cc1)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)N)CC(=O)O
• InChI: InChI=1S/C10H11NO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
• InChIKey: RZHXTNAFUFBEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-aminophenyl)butanedioic acid
• Synonyms: 2-(4-Aminophenyl)butanedioic acid

Database IDs

• CAS Number: 22511-21-3
• MDL Number: MFCD00051533
• PubChem SID: 162058163
• PubChem CID: 571820

CALCULATED PROPERTIES

• Acid pKa: 3.2796612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.293989
• LogD (pH = 7.4): -4.2251277
• Log P: -0.48600495
• Molar Refractivity: 52.9069 cm^3
• Polarizability: 19.941597 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Derivatives & analogs of Natural Compounds