barium(2+) ion 1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate

• ChemBase ID: 130631
• Molecular Formular: C10H8BaO6
• Molecular Mass: 361.49392
• Monoisotopic Mass: 361.93733498
• SMILES: C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-].[Ba+2]
• Canonical SMILES: OC1C=CC(C=C1)(CC(=O)C(=O)[O-])C(=O)[O-].[Ba+2]
• InChI: InChI=1S/C10H10O6.Ba/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14;/h1-4,6,11H,5H2,(H,13,14)(H,15,16);/q;+2/p-2
• InChIKey: XXHDQWSGCJPALI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
• IUPAC Traditional name: barium(2+) ion prephenate
• Synonyms: Prephenic acid barium salt; 1-羧基-4-羟基-α-氧代-2,5-环己二烯-1-丙酸; 预苯酸 钡盐

Database IDs

• CAS Number: 2931-08-0
• PubChem SID: 24898317; 162224909
• PubChem CID: 71308326

CALCULATED PROPERTIES

• Acid pKa: 2.8915105
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1325965
• LogD (pH = 7.4): -6.6722856
• Log P: 0.06097045
• Molar Refractivity: 75.2282 cm^3
• Polarizability: 19.644188 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥75%
• Shipped in: dry ice

DETAILS

Sigma Aldrich - P2384

Biochem/physiol Actions
在许多物种中进行芳香族氨基酸生物合成时的中间体。
包装
10 mg in autosmp vl
50 mg in poly bottle