(1-benzyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 143708
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1ccc(cc1)Cn1cc(cn1)CN
• Canonical SMILES: NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H13N3/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8,12H2
• InChIKey: MSUNGGQPLNEWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)methanamine
• Synonyms: 1-(1-Benzyl-1H-pyrazol-4-yl)methanamine; 1-(1-benzyl-1H-pyrazol-4-yl)methanamine; (1-benzyl-1H-pyrazol-4-yl)methylamine

Database IDs

• CAS Number: 936940-11-3
• MDL Number: MFCD01175727
• PubChem SID: 162237925
• PubChem CID: 24704245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6741917
• LogD (pH = 7.4): -0.42225862
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.868933 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - CBR00201

Other Notes
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Legal Information
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