methyl 4-amino-3,5-dibromobenzoate

• ChemBase ID: 91210
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: O=C(c1cc(c(c(c1)Br)N)Br)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C8H7Br2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
• InChIKey: CEKVGQOFHYOXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3,5-dibromobenzoate
• IUPAC Traditional name: methyl 4-amino-3,5-dibromobenzoate
• Synonyms: 2,6-Dibromo-4-(methoxycarbonyl)aniline; Methyl 4-amino-3,5-dibromobenzoate

Database IDs

• CAS Number: 3282-10-8
• MDL Number: MFCD08436085
• PubChem SID: 162077914
• PubChem CID: 11001350

CALCULATED PROPERTIES

• Acid pKa: 17.08746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6852946
• LogD (pH = 7.4): 2.685302
• Log P: 2.685302
• Molar Refractivity: 58.0293 cm^3
• Polarizability: 21.907824 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant