5-amino-2,4-dichlorobenzoic acid

• ChemBase ID: 124010
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(cc(c(c1)N)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: GWQAKTJQXQZZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4-dichlorobenzoic acid
• IUPAC Traditional name: 5-amino-2,4-dichlorobenzoic acid
• Synonyms: 5-amino-2,4-dichlorobenzoic acid

Database IDs

• CAS Number: 19861-63-3
• MDL Number: MFCD05811316
• PubChem SID: 162218363
• PubChem CID: 5200245

CALCULATED PROPERTIES

• Acid pKa: 3.763738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26744345
• LogD (pH = 7.4): -1.2710342
• Log P: 2.0099921
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.722507 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true