2-amino-2-(2,4-dichlorophenyl)acetic acid

• ChemBase ID: 260341
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(c(cc(cc1)Cl)Cl)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C8H7Cl2NO2/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: YXUSXKBQYIPZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,4-dichlorophenyl)acetic acid
• IUPAC Traditional name: amino(2,4-dichlorophenyl)acetic acid
• Synonyms: 2-amino-2-(2,4-dichlorophenyl)acetic acid

Database IDs

• CAS Number: 299169-13-4
• MDL Number: MFCD02662394
• PubChem SID: 164316251
• PubChem CID: 2772347

CALCULATED PROPERTIES

• Polarizability: 19.896606 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.1681538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26561064
• LogD (pH = 7.4): -0.29414478
• Log P: -0.2653886
• Molar Refractivity: 49.9709 cm^3

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%; 98%