4-(4-bromo-1H-pyrazol-1-yl)piperidine hydrochloride

• ChemBase ID: 272859
• Molecular Formular: C8H13BrClN3
• Molecular Mass: 266.56592
• Monoisotopic Mass: 264.99813711
• SMILES: n1(ncc(c1)Br)C1CCNCC1.Cl
• Canonical SMILES: Brc1cnn(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C8H12BrN3.ClH/c9-7-5-11-12(6-7)8-1-3-10-4-2-8;/h5-6,8,10H,1-4H2;1H
• InChIKey: RBJLNKMZSVRCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)piperidine hydrochloride
• Synonyms: 4-(4-bromo-1H-pyrazol-1-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD18432580
• PubChem SID: 164328769
• PubChem CID: 53407848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4107115
• LogD (pH = 7.4): -1.7948563
• Log P: 0.8136167
• Molar Refractivity: 62.7406 cm^3
• Polarizability: 19.903069 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%