2-[3-(morpholin-2-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 62869
• Molecular Formular: C9H17Cl2N3O2
• Molecular Mass: 270.15618
• Monoisotopic Mass: 269.06978216
• SMILES: n1c(cc([nH]1)CCO)C1OCCNC1.Cl.Cl
• Canonical SMILES: OCCc1[nH]nc(c1)C1OCCNC1.Cl.Cl
• InChI: InChI=1S/C9H15N3O2.2ClH/c13-3-1-7-5-8(12-11-7)9-6-10-2-4-14-9;;/h5,9-10,13H,1-4,6H2,(H,11,12);2*1H
• InChIKey: IWEKLEVEBKJFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-2-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[5-(morpholin-2-yl)-2H-pyrazol-3-yl]ethanol dihydrochloride
• Synonyms: 2-(5-Morpholin-2-yl-2H-pyrazol-3-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21606137
• PubChem SID: 162028608
• PubChem CID: 71298871

CALCULATED PROPERTIES

• Acid pKa: 14.118026
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.098251
• LogD (pH = 7.4): -1.3951466
• Log P: -0.8766825
• Molar Refractivity: 52.8498 cm^3
• Polarizability: 20.241035 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false