2-amino-2-(2,6-dichlorophenyl)acetic acid

• ChemBase ID: 246268
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(C(C(=O)O)N)c(Cl)cccc1Cl
• Canonical SMILES: NC(c1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C8H7Cl2NO2/c9-4-2-1-3-5(10)6(4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: CEAIBRZKLBUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,6-dichlorophenyl)acetic acid
• IUPAC Traditional name: amino(2,6-dichlorophenyl)acetic acid
• Synonyms: 2-amino-2-(2,6-dichlorophenyl)acetic acid

Database IDs

• MDL Number: MFCD02662539
• PubChem SID: 164302178
• PubChem CID: 3891200

CALCULATED PROPERTIES

• Acid pKa: 1.1758785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.265643
• LogD (pH = 7.4): -0.3099929
• Log P: -0.26527
• Molar Refractivity: 49.9709 cm^3
• Polarizability: 19.90233 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%