3-amino-2,4,6-tribromobenzoic acid

• ChemBase ID: 81486
• Molecular Formular: C7H4Br3NO2
• Molecular Mass: 373.82416
• Monoisotopic Mass: 370.77921437
• SMILES: O=C(c1c(cc(c(c1Br)N)Br)Br)O
• Canonical SMILES: OC(=O)c1c(Br)cc(c(c1Br)N)Br
• InChI: InChI=1S/C7H4Br3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: WXUPOMXKMSVGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4,6-tribromobenzoic acid
• IUPAC Traditional name: 3-amino-2,4,6-tribromobenzoic acid
• Synonyms: 3-amino-2,4,6-tribromobenzoic acid

Database IDs

• CAS Number: 6628-84-8
• MDL Number: MFCD00016736
• PubChem SID: 162068605
• PubChem CID: 246525

CALCULATED PROPERTIES

• Acid pKa: 3.089448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7182448
• LogD (pH = 7.4): -0.3562394
• Log P: 3.1081607
• Molar Refractivity: 60.883 cm^3
• Polarizability: 23.147314 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207070

MP Biomedicals Rare Chemical collection