5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 43112
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: c1(C(=O)O)cc(c(nc1)OCC1CC1)Br
• Canonical SMILES: Brc1cc(cnc1OCC1CC1)C(=O)O
• InChI: InChI=1S/C10H10BrNO3/c11-8-3-7(10(13)14)4-12-9(8)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,13,14)
• InChIKey: NDDUCEMRFZUCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-(cyclopropylmethoxy)pyridine-3-carboxylic acid
• Synonyms: 5-Bromo-6-(cyclopropylmethoxy)nicotinic acid

Database IDs

• CAS Number: 912454-38-7
• MDL Number: MFCD09972228
• PubChem SID: 162047875
• PubChem CID: 21109708

CALCULATED PROPERTIES

• Acid pKa: 3.7505236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6491736
• LogD (pH = 7.4): -0.88518155
• Log P: 2.3992724
• Molar Refractivity: 57.4988 cm^3
• Polarizability: 22.090595 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%