2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

• ChemBase ID: 5584
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C(=O)c1c(ccc(c1)N)CC(=O)OCCBr
• Canonical SMILES: BrCCOC(=O)Cc1ccc(cc1C=O)N
• InChI: InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
• InChIKey: SMKXVWWBCFWRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
• IUPAC Traditional name: 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
• Synonyms: (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE

Database IDs

• PubChem SID: 160969012; 99444426
• PubChem CID: 4634717

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4885881
• LogD (pH = 7.4): 1.4904262
• Log P: 1.4904497
• Molar Refractivity: 65.7459 cm^3
• Polarizability: 24.310188 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.82
• LOG S: -3.38
• Solubility (Water): 1.19e-01 g/l

DETAILS

DrugBank - DB07955

Drug information: experimental