methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine hydrochloride

• ChemBase ID: 143803
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: CNCc1cnn(c1)c1ccccc1.Cl
• Canonical SMILES: CNCc1cnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11;/h2-6,8-9,12H,7H2,1H3;1H
• InChIKey: LZGVNPXYTRDWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(1-phenylpyrazol-4-yl)methyl]amine hydrochloride
• Synonyms: N-Methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD18483568
• PubChem SID: 162238020
• PubChem CID: 50944354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4470881
• LogD (pH = 7.4): -0.020158522
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.653584 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14ClN3

DETAILS

Sigma Aldrich - CBR00937

Other Notes
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Legal Information
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