methyl 2-amino-2-(5-bromo-2-methoxyphenyl)acetate

• ChemBase ID: 116817
• Molecular Formular: C10H12BrNO3
• Molecular Mass: 274.11118
• Monoisotopic Mass: 273.00005525
• SMILES: c1(C(C(=O)OC)N)c(ccc(c1)Br)OC
• Canonical SMILES: COC(=O)C(c1cc(Br)ccc1OC)N
• InChI: InChI=1S/C10H12BrNO3/c1-14-8-4-3-6(11)5-7(8)9(12)10(13)15-2/h3-5,9H,12H2,1-2H3
• InChIKey: TUCGNMZGUJFGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(5-bromo-2-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(5-bromo-2-methoxyphenyl)acetate
• Synonyms: methyl amino(5-bromo-2-methoxyphenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD16661104
• PubChem SID: 162101608
• PubChem CID: 45496512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8343873
• LogD (pH = 7.4): 1.5237465
• Log P: 1.5459293
• Molar Refractivity: 59.2164 cm^3
• Polarizability: 23.53822 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.841

Product Information

• Purity: 95+%
• Salt Data: HCl