propyl 2-amino-5-bromobenzoate

• ChemBase ID: 265996
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: c1(C(=O)OCCC)c(ccc(c1)Br)N
• Canonical SMILES: CCCOC(=O)c1cc(Br)ccc1N
• InChI: InChI=1S/C10H12BrNO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6H,2,5,12H2,1H3
• InChIKey: RZNWHBKKKOQGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-5-bromobenzoate
• IUPAC Traditional name: propyl 2-amino-5-bromobenzoate
• Synonyms: propyl 2-amino-5-bromobenzoate

Database IDs

• MDL Number: MFCD12149109
• PubChem SID: 164321906
• PubChem CID: 47002563

CALCULATED PROPERTIES

• Acid pKa: 19.116348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4458113
• LogD (pH = 7.4): 3.445879
• Log P: 3.4458797
• Molar Refractivity: 59.6791 cm^3
• Polarizability: 22.416307 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.143

Product Information

• Purity: 95%