5-bromo-N,N,3-trimethylpyridin-2-amine

• ChemBase ID: 48614
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1(ncc(cc1C)Br)N(C)C
• Canonical SMILES: Brc1cnc(c(c1)C)N(C)C
• InChI: InChI=1S/C8H11BrN2/c1-6-4-7(9)5-10-8(6)11(2)3/h4-5H,1-3H3
• InChIKey: VWIQEXZPUGUNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N,3-trimethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N,N,3-trimethylpyridin-2-amine
• Synonyms: 5-Bromo-N,N,3-trimethyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13561909
• PubChem SID: 162053377
• PubChem CID: 18329321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5747688
• LogD (pH = 7.4): 2.7376812
• Log P: 2.7402487
• Molar Refractivity: 51.3072 cm^3
• Polarizability: 18.814425 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false