4-(1H-pyrazol-1-ylmethyl)aniline

• ChemBase ID: 42429
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C10H11N3/c11-10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8,11H2
• InChIKey: ISRYTHBRUSOVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)aniline; 4-[(1H-pyrazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)aniline
• Synonyms: 4-(1H-Pyrazol-1-ylmethyl)aniline; 4-pyrazol-1-ylmethyl-phenylamine

Database IDs

• CAS Number: 142335-61-3
• MDL Number: MFCD03422514
• PubChem SID: 162047192
• PubChem CID: 2764412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2573932
• LogD (pH = 7.4): 1.2961359
• Log P: 1.296653
• Molar Refractivity: 64.2744 cm^3
• Polarizability: 19.632097 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C; 68 - 70°C
• Hydrophobicity(logP): 0.798

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%