5-bromo-N-(2-methoxyethyl)-3-methylpyridin-2-amine

• ChemBase ID: 49511
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: n1c(c(cc(c1)Br)C)NCCOC
• Canonical SMILES: COCCNc1ncc(cc1C)Br
• InChI: InChI=1S/C9H13BrN2O/c1-7-5-8(10)6-12-9(7)11-3-4-13-2/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: AALWTDXZGRCEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-methoxyethyl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2-methoxyethyl)-3-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-(2-methoxyethyl)amine

Database IDs

• MDL Number: MFCD13562508
• PubChem SID: 162054274
• PubChem CID: 53410729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8592141
• LogD (pH = 7.4): 2.0547838
• Log P: 2.0580075
• Molar Refractivity: 58.1159 cm^3
• Polarizability: 21.390455 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false