2-(5-bromo-2-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 245722
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: n1c(c(CC(=O)O)cc(c1)Br)OC
• Canonical SMILES: COc1ncc(cc1CC(=O)O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-13-8-5(3-7(11)12)2-6(9)4-10-8/h2,4H,3H2,1H3,(H,11,12)
• InChIKey: IKNLMQJLSHPJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: (5-bromo-2-methoxypyridin-3-yl)acetic acid
• Synonyms: 2-(5-bromo-2-methoxypyridin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD16609438
• PubChem SID: 164301632
• PubChem CID: 71757783

CALCULATED PROPERTIES

• Acid pKa: 2.6723948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1722815
• LogD (pH = 7.4): -1.9054393
• Log P: 1.461769
• Molar Refractivity: 49.6082 cm^3
• Polarizability: 19.19838 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%