5-bromo-2-methoxypyridine

• ChemBase ID: 10029
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(cnc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cn1)Br
• InChI: InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
• InChIKey: XADICJHFELMBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine
• IUPAC Traditional name: 5-bromo-2-methoxypyridine
• Synonyms: 5-Bromo-2-methoxypyridine; 5-Bromo-2-methoxypyridine; 5-bromo-2-methoxy pyridine; 5-溴-2-甲氧基吡啶

Database IDs

• CAS Number: 13472-85-0
• MDL Number: MFCD01318952
• Beilstein Number: 115150
• PubChem SID: 160973336; 24873491
• PubChem CID: 2734895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9610928
• LogD (pH = 7.4): 1.961112
• Log P: 1.9611123
• Molar Refractivity: 38.3006 cm^3
• Polarizability: 14.854978 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/12 mmHg(lit.); 80°C/12mm; 80°C/12mm
• Flash Point: 204.8 °F; 96 °C; 96°C; 96°C(204°F)
• Density: 1.453; 1.453 g/mL at 25 °C(lit.)
• Refractive Index: 1.5550; n20/D 1.555(lit.)
• Hydrophobicity(logP): 2.283

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 510297

Application
A building block for the β-alanine moiety of an αvβ3 antagonist1,2 and for the synthesis of a potent and selective somatostatin sst3 receptor antagonist.3
Packaging
5, 25 mL in glass bottle