2-(1H-pyrazol-3-yl)morpholine hydrochloride

• ChemBase ID: 62868
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: c1(n[nH]cc1)C1OCCNC1.Cl
• Canonical SMILES: C1NCCOC1c1cc[nH]n1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c1-2-9-10-6(1)7-5-8-3-4-11-7;/h1-2,7-8H,3-5H2,(H,9,10);1H
• InChIKey: IMLICGXGHXMIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)morpholine hydrochloride
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)morpholine hydrochloride
• Synonyms: 2-(1H-Pyrazol-3-yl)-morpholine hydrochloride

Database IDs

• MDL Number: MFCD21606136
• PubChem SID: 162028607
• PubChem CID: 71298870

CALCULATED PROPERTIES

• Acid pKa: 14.297017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.307042
• LogD (pH = 7.4): -0.60481375
• Log P: -0.08929364
• Molar Refractivity: 41.291 cm^3
• Polarizability: 15.999142 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false