2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid

• ChemBase ID: 112049
• Molecular Formular: C7H5BiO6
• Molecular Mass: 394.0914
• Monoisotopic Mass: 393.98901088
• SMILES: O[Bi]1Oc2c(O1)c(O)cc(c2)C(=O)O
• Canonical SMILES: O[Bi]1Oc2c(O1)cc(cc2O)C(=O)O
• InChI: InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3
• InChIKey: JAONZGLTYYUPCT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid
• IUPAC Traditional name: dermatol
• Synonyms: BISMUTH SUBGALLATE; Bismuth gallate, basic; Gallic acid bismuth basic salt; Bismuth subgallate hydrate; 碱式没食子酸铋

Database IDs

• CAS Number: 99-26-3
• EC Number: 202-742-2
• MDL Number: MFCD01632692
• PubChem SID: 162098126
• PubChem CID: 16682999
• CHEBI ID: 31292
• ATC CODE: A07BB
• Chemspider ID: 10607905
• Unique Ingredient Identifier: YIW503MI7V
• Wikipedia Title: Bismuth_subgallate

CALCULATED PROPERTIES

• Acid pKa: 3.9334743
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0295808
• LogD (pH = 7.4): -2.7345343
• Log P: 0.5455
• Molar Refractivity: 39.3927 cm^3
• Polarizability: 23.121479 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.1 g/cm^3

Safety Information

• TSCA Listed: 是

Pharmacology Properties

• Legal Status: OTC (US)

DETAILS

MP Biomedicals - 05222336

MP Biomedicals Rare Chemical collection