4-bromo-3-methoxypyridine hydrochloride

• ChemBase ID: 69790
• Molecular Formular: C6H7BrClNO
• Molecular Mass: 224.48288
• Monoisotopic Mass: 222.93995353
• SMILES: c1c(c(ccn1)Br)OC.Cl
• Canonical SMILES: COc1cnccc1Br.Cl
• InChI: InChI=1S/C6H6BrNO.ClH/c1-9-6-4-8-3-2-5(6)7;/h2-4H,1H3;1H
• InChIKey: RMMARTLPJIOTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxypyridine hydrochloride
• IUPAC Traditional name: 4-bromo-3-methoxypyridine hydrochloride
• Synonyms: 4-Bromo-3-methoxypyridine hydrochloride

Database IDs

• CAS Number: 1209335-53-4
• MDL Number: MFCD11226828
• PubChem SID: 162035515
• PubChem CID: 45789721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3602161
• LogD (pH = 7.4): 1.366573
• Log P: 1.3666548
• Molar Refractivity: 37.9871 cm^3
• Polarizability: 14.85518 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%