5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 24641
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c(cnn1c1ccccc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cnn(c1N)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,15)
• InChIKey: BFMGSMOYBHOHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-phenylpyrazole-4-carboxylic acid
• Synonyms: (5-Amino-4-carboxy-1H-pyrazol-1-yl)benzene; 5-Amino-4-carboxy-1-phenyl-1H-pyrazole; 5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid; 5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid; 5-氨基-1-苯基-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 51649-80-0
• MDL Number: MFCD00220607
• PubChem SID: 160987948; 24883057
• PubChem CID: 746814

CALCULATED PROPERTIES

• Acid pKa: 4.1068363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20239447
• LogD (pH = 7.4): -1.4786227
• Log P: 1.6270123
• Molar Refractivity: 55.6296 cm^3
• Polarizability: 20.881235 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-188 °C (dec.)(lit.); 183-188°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9N3O2

DETAILS

Sigma Aldrich - 639818

Packaging
1, 5 g in glass bottle