5-bromo-2-ethoxypyridine-3-carboxylic acid

• ChemBase ID: 41418
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(ncc(c1)Br)OCC)C(=O)O
• Canonical SMILES: CCOc1ncc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: WWLDXHCDXKRRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-ethoxypyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-ethoxypyridine-3-carboxylic acid; 5-Bromo-3-carboxy-2-ethoxypyridine; 5-Bromo-2-ethoxynicotinic acid

Database IDs

• CAS Number: 393184-78-6
• MDL Number: MFCD09836166
• PubChem SID: 162046181
• PubChem CID: 22605320

CALCULATED PROPERTIES

• Acid pKa: 4.4131126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8559714
• LogD (pH = 7.4): -0.90238327
• Log P: 1.9755031
• Molar Refractivity: 50.3054 cm^3
• Polarizability: 19.180521 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%