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

• ChemBase ID: 272974
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: n1(ncc(c1)CNCCO)Cc1ccccc1.Cl
• Canonical SMILES: OCCNCc1cnn(c1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17N3O.ClH/c17-7-6-14-8-13-9-15-16(11-13)10-12-4-2-1-3-5-12;/h1-5,9,11,14,17H,6-8,10H2;1H
• InChIKey: GNYLWAMIZHGTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-{[(1-benzylpyrazol-4-yl)methyl]amino}ethanol hydrochloride
• Synonyms: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18483230
• PubChem SID: 164328884
• PubChem CID: 54592708

CALCULATED PROPERTIES

• Acid pKa: 15.601624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8620995
• LogD (pH = 7.4): -0.21506627
• Log P: 0.9938258
• Molar Refractivity: 79.1143 cm^3
• Polarizability: 26.157686 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%