2-(4-bromo-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 118108
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: n1n(cc(c1)Br)CCN
• Canonical SMILES: NCCn1cc(cn1)Br
• InChI: InChI=1S/C5H8BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,1-2,7H2
• InChIKey: UGKQCCBPFFPSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)ethanamine
• Synonyms: 2-(4-Bromo-pyrazol-1-yl)-ethylamine

Database IDs

• MDL Number: MFCD03422565
• PubChem SID: 162091180
• PubChem CID: 7019313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6272795
• LogD (pH = 7.4): -1.8010179
• Log P: 0.37287468
• Molar Refractivity: 50.534 cm^3
• Polarizability: 15.179235 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.237

Product Information

• Purity: 95+%