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

• ChemBase ID: 40181
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(c(c(cc(c1)Br)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1N)C
• InChI: InChI=1S/C9H10BrNO2/c1-5-3-6(10)4-7(8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: NVJKMGDNYCDLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206548-14-3
• MDL Number: MFCD06797379
• PubChem SID: 162044944
• PubChem CID: 2763413

CALCULATED PROPERTIES

• Acid pKa: 19.16556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.079924
• LogD (pH = 7.4): 3.0799704
• Log P: 3.0799708
• Molar Refractivity: 55.4477 cm^3
• Polarizability: 20.536081 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%