1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

• ChemBase ID: 273739
• Molecular Formular: C10H17Cl2N3O3
• Molecular Mass: 298.16628
• Monoisotopic Mass: 297.06469678
• SMILES: c1(cn(nc1)CCN1CCOCC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)c1cnn(c1)CCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C10H15N3O3.2ClH/c14-10(15)9-7-11-13(8-9)2-1-12-3-5-16-6-4-12;;/h7-8H,1-6H2,(H,14,15);2*1H
• InChIKey: KDTBLJBNCLWHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxylic acid dihydrochloride
• Synonyms: 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD18785549
• PubChem SID: 164329649
• PubChem CID: 53523730

CALCULATED PROPERTIES

• Acid pKa: 3.2076788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.789418
• LogD (pH = 7.4): -3.3321998
• Log P: -2.7779455
• Molar Refractivity: 69.3112 cm^3
• Polarizability: 22.009163 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.953

Product Information

• Purity: 95%