2-amino-2-(3,4-dichlorophenyl)acetic acid

• ChemBase ID: 43744
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(C(C(=O)O)N)cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: NHRIRGQUPAYPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-dichlorophenyl)acetic acid
• IUPAC Traditional name: amino(3,4-dichlorophenyl)acetic acid
• Synonyms: Amino(3,4-dichlorophenyl)acetic acid; 2-Amino-2-(3,4-dichlorophenyl)acetic acid

Database IDs

• CAS Number: 128349-50-8
• MDL Number: MFCD03425231
• PubChem SID: 162048507
• PubChem CID: 16641904

CALCULATED PROPERTIES

• Acid pKa: 1.1583189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2655952
• LogD (pH = 7.4): -0.28527623
• Log P: -0.26545453
• Molar Refractivity: 49.9709 cm^3
• Polarizability: 19.918362 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%