[2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine

• ChemBase ID: 272913
• Molecular Formular: C7H12BrN3
• Molecular Mass: 218.09428
• Monoisotopic Mass: 217.0214594
• SMILES: n1n(cc(c1)Br)CCN(C)C
• Canonical SMILES: CN(CCn1ncc(c1)Br)C
• InChI: InChI=1S/C7H12BrN3/c1-10(2)3-4-11-6-7(8)5-9-11/h5-6H,3-4H2,1-2H3
• InChIKey: PFLATUFKWOFXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(4-bromopyrazol-1-yl)ethyl]dimethylamine
• Synonyms: [2-(4-Bromopyrazol-1-yl)ethyl]dimethylamine; [2-(4-bromo-1H-pyrazol-1-yl)ethyl]dimethylamine

Database IDs

• CAS Number: 847818-54-6
• MDL Number: MFCD12405648
• PubChem SID: 164328823
• PubChem CID: 21859709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7992772
• LogD (pH = 7.4): -0.07930077
• Log P: 1.188503
• Molar Refractivity: 60.6033 cm^3
• Polarizability: 18.788736 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%; 95+%