5-bromo-2-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 272555
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(c2c(cc(cc2)Br)N)nccc1
• Canonical SMILES: Brc1ccc(c(c1)N)n1cccn1
• InChI: InChI=1S/C9H8BrN3/c10-7-2-3-9(8(11)6-7)13-5-1-4-12-13/h1-6H,11H2
• InChIKey: LNMGZDUQHMYCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(pyrazol-1-yl)aniline
• Synonyms: 5-bromo-2-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD09945634
• PubChem SID: 164328465
• PubChem CID: 24706173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9959385
• LogD (pH = 7.4): 1.9988537
• Log P: 1.998891
• Molar Refractivity: 56.7429 cm^3
• Polarizability: 21.291954 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%