methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate

• ChemBase ID: 76933
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: O=C(c1c(cc(c(c1)Br)C(C)C)N)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1N)C(C)C
• InChI: InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
• InChIKey: DXRFEGRLPOBRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-bromo-4-isopropylbenzoate
• Synonyms: Methyl 2-amino-5-bromo-4-isopropylbenzoate

Database IDs

• CAS Number: 1000018-13-2
• MDL Number: MFCD09864815
• PubChem SID: 162041832
• PubChem CID: 26369910

CALCULATED PROPERTIES

• Acid pKa: 19.193983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8114545
• LogD (pH = 7.4): 3.8115573
• Log P: 3.8115585
• Molar Refractivity: 64.5973 cm^3
• Polarizability: 24.160212 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%