3-(1H-pyrazol-1-ylmethyl)aniline

• ChemBase ID: 18114
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1cc(cc(c1)N)Cn1cccn1
• Canonical SMILES: Nc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C10H11N3/c11-10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8,11H2
• InChIKey: JGTYTUGTENJXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)aniline
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)aniline
• Synonyms: 3-Pyrazol-1-ylmethyl-phenylamine; 3-(1H-pyrazol-1-ylmethyl)aniline; [3-(1H-Pyrazol-1-ylmethyl)phenyl]amine

Database IDs

• CAS Number: 892502-09-9
• MDL Number: MFCD03422525
• PubChem SID: 160981421
• PubChem CID: 6485349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2741086
• LogD (pH = 7.4): 1.2963618
• Log P: 1.296653
• Molar Refractivity: 64.2744 cm^3
• Polarizability: 19.632896 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Partition Coefficient: 1.036
• Hydrophobicity(logP): 0.798

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%