methyl 3-amino-5-bromobenzoate

• ChemBase ID: 60197
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1c(cc(cc1C(=O)OC)Br)N
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
• InChIKey: MNXLJDUZJCMJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromobenzoate
• IUPAC Traditional name: methyl 3-amino-5-bromobenzoate
• Synonyms: Methyl 3-amino-5-bromobenzoate

Database IDs

• CAS Number: 706791-83-5
• MDL Number: MFCD07786958
• PubChem SID: 162025938
• PubChem CID: 18763420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9163804
• LogD (pH = 7.4): 1.9165473
• Log P: 1.9165494
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.79901 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%