5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 142187
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: Cc1ccc(cc1)n1c(c(cn1)C(=O)O)N
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
• InChIKey: APMQYFHSZSHAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid; 5-氨基-1-(4-甲基苯基)-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 14678-93-4
• MDL Number: MFCD00973937
• PubChem SID: 162236417; 24883056
• PubChem CID: 4559194

CALCULATED PROPERTIES

• Acid pKa: 4.106836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7158134
• LogD (pH = 7.4): -0.96520287
• Log P: 2.1404338
• Molar Refractivity: 60.6708 cm^3
• Polarizability: 22.640642 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 26-36/37
• 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): C11H11N3O2

DETAILS

Sigma Aldrich - 639796

Packaging
1, 5 g in glass bottle