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

• ChemBase ID: 124521
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)O)N
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-17-8-4-2-7(3-5-8)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
• InChIKey: XOMCPZHFKFCRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14678-95-6
• MDL Number: MFCD00973939
• PubChem SID: 24883055; 162218874
• PubChem CID: 3586349

CALCULATED PROPERTIES

• Acid pKa: 4.106834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.04471762
• LogD (pH = 7.4): -1.6362976
• Log P: 1.469341
• Molar Refractivity: 62.0928 cm^3
• Polarizability: 23.417078 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C (dec.)(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): C11H11N3O3

DETAILS

Sigma Aldrich - 639788

Packaging
1, 5 g in glass bottle