5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

• ChemBase ID: 5135
• Molecular Formular: C8H4Br3NO4
• Molecular Mass: 417.83366
• Monoisotopic Mass: 414.76904361
• SMILES: C(=O)(c1c(c(N)c(Br)c(C(=O)O)c1Br)Br)O
• Canonical SMILES: OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br
• InChI: InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
• InChIKey: KGKQFJKPOZCZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
• Synonyms: 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 99443962; 160968565
• PubChem CID: 18432427

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5533655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1942992
• LogD (pH = 7.4): -4.1645093
• Log P: 2.7657435
• Molar Refractivity: 68.1392 cm^3
• Polarizability: 25.738745 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -4.31
• Solubility (Water): 2.06e-02 g/l

DETAILS

DrugBank - DB07491

Drug information: experimental