methyl 5-(bromomethyl)pyridine-3-carboxylate hydrobromide

• ChemBase ID: 52709
• Molecular Formular: C8H9Br2NO2
• Molecular Mass: 310.97056
• Monoisotopic Mass: 308.90000253
• SMILES: c1(cncc(c1)C(=O)OC)CBr.Br
• Canonical SMILES: COC(=O)c1cc(CBr)cnc1.Br
• InChI: InChI=1S/C8H8BrNO2.BrH/c1-12-8(11)7-2-6(3-9)4-10-5-7;/h2,4-5H,3H2,1H3;1H
• InChIKey: HCCPKZLOLQUQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)pyridine-3-carboxylate hydrobromide
• IUPAC Traditional name: methyl 5-(bromomethyl)pyridine-3-carboxylate hydrobromide
• Synonyms: Methyl 5-(bromomethyl)nicotinate hydrobromide

Database IDs

• CAS Number: 877624-38-9
• MDL Number: MFCD21605760
• PubChem SID: 162057472
• PubChem CID: 71299299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5305842
• LogD (pH = 7.4): 1.5317725
• Log P: 1.5317878
• Molar Refractivity: 48.7768 cm^3
• Polarizability: 18.53496 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%