methyl 3-amino-5-bromo-2-methylbenzoate

• ChemBase ID: 180416
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(c1c(c(cc(c1)Br)N)C)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1C)N
• InChI: InChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
• InChIKey: NMLOSXSDLWFBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-2-methylbenzoate
• IUPAC Traditional name: methyl 3-amino-5-bromo-2-methylbenzoate
• Synonyms: Methyl 3-amino-5-bromo-2-methylbenzoate

Database IDs

• CAS Number: 1000342-11-9
• MDL Number: MFCD08690071
• PubChem SID: 164236326
• PubChem CID: 24729181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4297788
• LogD (pH = 7.4): 2.4299684
• Log P: 2.4299707
• Molar Refractivity: 55.4477 cm^3
• Polarizability: 20.53597 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%