5-bromo-2-(dimethoxymethyl)-3-methoxypyridine

• ChemBase ID: 32508
• Molecular Formular: C9H12BrNO3
• Molecular Mass: 262.10048
• Monoisotopic Mass: 261.00005525
• SMILES: c1(cnc(c(c1)OC)C(OC)OC)Br
• Canonical SMILES: COC(c1ncc(cc1OC)Br)OC
• InChI: InChI=1S/C9H12BrNO3/c1-12-7-4-6(10)5-11-8(7)9(13-2)14-3/h4-5,9H,1-3H3
• InChIKey: YOIJJDCAWUXHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(dimethoxymethyl)-3-methoxypyridine
• IUPAC Traditional name: 5-bromo-2-(dimethoxymethyl)-3-methoxypyridine
• Synonyms: 5-Bromo-2-(dimethoxymethyl)-3-methoxypyridine; 5-Bromo-2-(dimethoxymethyl)-3-methoxypyridine

Database IDs

• CAS Number: 1138443-86-3
• MDL Number: MFCD11857654
• PubChem SID: 160995815
• PubChem CID: 46736754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6782798
• LogD (pH = 7.4): 1.67829
• Log P: 1.6782902
• Molar Refractivity: 54.9816 cm^3
• Polarizability: 21.804235 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12BrNO3

DETAILS

Sigma Aldrich - ADE000516

Other Notes
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