5-phenyl-1H-pyrazol-3-amine

• ChemBase ID: 42761
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1c(n[nH]c1N)c1ccccc1
• Canonical SMILES: Nc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
• InChIKey: PWSZRRFDVPMZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrazol-3-amine; 3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-phenyl-1H-pyrazol-3-amine; 5-phenyl-2H-pyrazol-3-amine; 3-phenyl-1H-pyrazol-5-amine
• Synonyms: 5-Amino-3-phenyl-1H-pyrazole; 5-Phenyl-1H-pyrazole-3-amine; 3-Amino-5-phenyl-1H-pyrazole 97%; 5-phenyl-1H-pyrazol-3-amine; 3-Phenyl-1H-pyrazol-5-amine; 5-Amino-3-phenylpyrazole; 3-Amino-5-phenylpyrazole; 3-Amino-5-phenylpyrazole; 5-Phenyl-1H-pyrazol-3-amine; 3-Amino-5-phenyl-1H-pyrazole; 3-氨基-5-苯基吡唑; 3-氨基-5-苯基-1H-吡唑

Database IDs

• CAS Number: 827-41-8; 1572-10-7
• EC Number: 000-000-0
• MDL Number: MFCD00191749
• Beilstein Number: 4947
• PubChem SID: 162047524; 24864542
• PubChem CID: 136655

CALCULATED PROPERTIES

• Acid pKa: 14.294296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5659937
• LogD (pH = 7.4): 1.5708088
• Log P: 1.5708705
• Molar Refractivity: 48.4633 cm^3
• Polarizability: 19.262255 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 118-121°C; 120 - 123 °C; 120-123°C; 124 - 127°C; 124-126°C; 124-127 °C(lit.); 124-128°C
• Hydrophobicity(logP): 1.962

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• RTECS: UQ6109000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9N3

DETAILS

Sigma Aldrich - 393797

Packaging
1, 5 g in glass bottle