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

• ChemBase ID: 279169
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: n1n(cc(c1)Br)CCc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CCn1ncc(c1)Br
• InChI: InChI=1S/C11H12BrN3/c12-10-7-14-15(8-10)6-5-9-1-3-11(13)4-2-9/h1-4,7-8H,5-6,13H2
• InChIKey: KVGPLPZKUQWGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12823022
• PubChem SID: 164335079
• PubChem CID: 54595172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3317285
• LogD (pH = 7.4): 2.3537784
• Log P: 2.3540668
• Molar Refractivity: 76.6522 cm^3
• Polarizability: 24.167969 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%