2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 310492
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1n(cc(c1)CNCCO)C
• Canonical SMILES: OCCNCc1cnn(c1)C
• InChI: InChI=1S/C7H13N3O/c1-10-6-7(5-9-10)4-8-2-3-11/h5-6,8,11H,2-4H2,1H3
• InChIKey: PNYUPJKMGKFHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(1-methylpyrazol-4-yl)methyl]amino}ethanol
• Synonyms: 2-([(1-METHYL-1H-PYRAZOL-4-YL)METHYL]AMINO)ETHANOL; 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethanol

Database IDs

• CAS Number: 400877-07-8
• MDL Number: MFCD03085811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5899835
• LogD (pH = 7.4): -1.9449421
• Log P: -0.7306473
• Molar Refractivity: 54.5017 cm^3
• Polarizability: 16.570585 Å^3
• Polar Surface Area: 50.08 Å^2
• Acid pKa: 15.601624
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%