4-phenyl-1H-pyrazol-3-amine

• ChemBase ID: 41626
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(c([nH]nc1)N)c1ccccc1
• Canonical SMILES: Nc1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
• InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrazol-3-amine; 4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-phenyl-1H-pyrazol-3-amine; 4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-Amino-4-phenyl-1H-pyrazole; 4-Phenyl-1H-pyrazol-5-amine; 4-Phenyl-2H-pyrazol-3-amine; 4-Phenyl-1H-pyrazol-5-amine; 3-Amino-4-phenyl-1H-pyrazole; 4-Phenyl-1H-pyrazol-3-amine; 5-Amino-4-phenyl-1H-pyrazole; 3-氨基-4-苯基-1H-吡唑

Database IDs

• CAS Number: 5591-70-8; 57999-06-1
• EC Number: 000-000-0
• MDL Number: MFCD00231797; MFCD01693715
• PubChem SID: 162046389
• PubChem CID: 79703

CALCULATED PROPERTIES

• Acid pKa: 16.56451
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6849706
• LogD (pH = 7.4): 1.6901207
• Log P: 1.6901867
• Molar Refractivity: 49.8955 cm^3
• Polarizability: 19.260893 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C; 174-177°C; 175 - 177 °C; 175-177°C; 176-180 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 718084

Packaging
1 g in glass bottle