potassium 4-aminobenzoate

• ChemBase ID: 102678
• Molecular Formular: C7H6KNO2
• Molecular Mass: 175.22634
• Monoisotopic Mass: 175.00356012
• SMILES: [K+].Nc1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)N.[K+]
• InChI: InChI=1S/C7H7NO2.K/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1
• InChIKey: MZKKJVZIFIQOPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-aminobenzoate
• IUPAC Traditional name: potassium p-aminobenzoate; potassium ion sunbrella
• Synonyms: 4-Aminobenzoic acid potassium salt; 4-Aminobenzoic acid potassium salt; p-AMINOBENZOIC ACID POTASSIUM SALT; PABA; POTASSIUM p-AMINOBENZOATE; 4-氨基苯甲酸 钾盐

Database IDs

• CAS Number: 138-84-1
• EC Number: 205-338-4
• MDL Number: MFCD00064911
• PubChem SID: 162088718; 24890412
• PubChem CID: 23663628

CALCULATED PROPERTIES

• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 48.8517 cm^3
• Polarizability: 13.720574 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99%

DETAILS

MP Biomedicals - 05217503

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102567

White crystalline powder
Potassium Salt
Purity: 99+%

Sigma Aldrich - A0254

包装
100 g in poly bottle