6-bromo-5-methoxypyridine-2-carbaldehyde

• ChemBase ID: 45187
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: n1c(c(ccc1C=O)OC)Br
• Canonical SMILES: O=Cc1ccc(c(n1)Br)OC
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-3-2-5(4-10)9-7(6)8/h2-4H,1H3
• InChIKey: USVQCSLXWUKOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-5-methoxypyridine-2-carbaldehyde
• Synonyms: 6-Bromo-5-methoxy-2-pyridinecarbaldehyde

Database IDs

• CAS Number: 329217-74-5
• MDL Number: MFCD13193086
• PubChem SID: 162049950
• PubChem CID: 22268339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592218
• LogD (pH = 7.4): 1.9592222
• Log P: 1.9592222
• Molar Refractivity: 45.0281 cm^3
• Polarizability: 16.884699 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%