2-(1H-pyrazol-1-ylmethyl)morpholine

• ChemBase ID: 271405
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(nccc1)CC1OCCNC1
• Canonical SMILES: C1COC(CN1)Cn1cccn1
• InChI: InChI=1S/C8H13N3O/c1-2-10-11(4-1)7-8-6-9-3-5-12-8/h1-2,4,8-9H,3,5-7H2
• InChIKey: LWBBFLJNOWLMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)morpholine
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)morpholine
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)morpholine

Database IDs

• MDL Number: MFCD18483168
• PubChem SID: 164327315
• PubChem CID: 54592633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9002826
• LogD (pH = 7.4): -1.2156891
• Log P: -0.12203092
• Molar Refractivity: 56.4305 cm^3
• Polarizability: 17.76073 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%