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

• ChemBase ID: 267616
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1(C(C(=O)O)NC)cc(c(cc1)Cl)Cl
• Canonical SMILES: CNC(c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C9H9Cl2NO2/c1-12-8(9(13)14)5-2-3-6(10)7(11)4-5/h2-4,8,12H,1H3,(H,13,14)
• InChIKey: GWDRVMZGPSUTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12047908
• PubChem SID: 164323526
• PubChem CID: 43753721

CALCULATED PROPERTIES

• Acid pKa: 0.9026746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.041824628
• LogD (pH = 7.4): -0.045275193
• Log P: -0.041814033
• Molar Refractivity: 54.7455 cm^3
• Polarizability: 21.739574 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%