2-methyl-2-(4-methyl-1H-pyrazol-3-yl)morpholine dihydrochloride

• ChemBase ID: 62860
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: c1(n[nH]cc1C)C1(OCCNC1)C.Cl.Cl
• Canonical SMILES: CC1(OCCNC1)c1n[nH]cc1C.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-7-5-11-12-8(7)9(2)6-10-3-4-13-9;;/h5,10H,3-4,6H2,1-2H3,(H,11,12);2*1H
• InChIKey: ZXEQOJQCTYZSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methyl-1H-pyrazol-3-yl)morpholine dihydrochloride
• IUPAC Traditional name: 2-methyl-2-(4-methyl-1H-pyrazol-3-yl)morpholine dihydrochloride
• Synonyms: 2-Methyl-2-(4-methyl-1H-pyrazol-3-yl)-morpholine dihydrochloride

Database IDs

• MDL Number: MFCD21606128
• PubChem SID: 162028599
• PubChem CID: 71298862

CALCULATED PROPERTIES

• Acid pKa: 15.566484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4932861
• LogD (pH = 7.4): 0.23238572
• Log P: 0.85689366
• Molar Refractivity: 51.0455 cm^3
• Polarizability: 19.596558 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