1-benzyl-1H-pyrazol-3-amine

• ChemBase ID: 34360
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1cc(ccc1)Cn1nc(cc1)N
• Canonical SMILES: Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,11,12)
• InChIKey: VSUXHXCLAWFAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-benzylpyrazol-3-amine
• Synonyms: 1-Benzyl-1H-pyrazol-3-amine; 1-Benzyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 21377-09-3
• MDL Number: MFCD03422517
• PubChem SID: 160997667
• PubChem CID: 1508616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8852525
• LogD (pH = 7.4): 1.8910363
• Log P: 1.8911105
• Molar Refractivity: 64.5879 cm^3
• Polarizability: 19.621176 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.43

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H11N3

DETAILS

Sigma Aldrich - CBR00217

Other Notes
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Legal Information
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