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

• ChemBase ID: 238336
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(cn(nc1)C)C1(OCCNC1)C
• Canonical SMILES: Cn1ncc(c1)C1(C)CNCCO1
• InChI: InChI=1S/C9H15N3O/c1-9(7-10-3-4-13-9)8-5-11-12(2)6-8/h5-6,10H,3-4,7H2,1-2H3
• InChIKey: QZKNQIWHWNZUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375374
• PubChem SID: 164294246
• PubChem CID: 71756151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.418524
• LogD (pH = 7.4): -0.6841721
• Log P: 0.08129799
• Molar Refractivity: 61.5923 cm^3
• Polarizability: 19.591818 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%