2-(2,4-diaminophenyl)acetic acid

• ChemBase ID: 292771
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: Nc1cc(N)c(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1N)N
• InChI: InChI=1S/C8H10N2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3,9-10H2,(H,11,12)
• InChIKey: KHZHJGIOIIUHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diaminophenyl)acetic acid
• IUPAC Traditional name: (2,4-diaminophenyl)acetic acid
• Synonyms: 2-(2,4-Diaminophenyl)acetic acid

Database IDs

• CAS Number: 79637-84-6
• PubChem SID: 180678302
• PubChem CID: 226262

CALCULATED PROPERTIES

• Log P: -0.92987543
• Molar Refractivity: 46.7664 cm^3
• Polarizability: 16.824047 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.1544375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0828558
• LogD (pH = 7.4): -2.6365926

PROPERTIES

Product Information

• Purity: 95+%