calcium [(1,2,3,4-tetrahydroxybutyl)borinato]formate

• ChemBase ID: 108251
• Molecular Formular: C5H9BCaO7
• Molecular Mass: 232.00976
• Monoisotopic Mass: 232.00672401
• SMILES: [Ca+2].OCC(O)C(O)C(O)B([O-])C(=O)[O-]
• Canonical SMILES: OCC(C(C(B(C(=O)[O-])[O-])O)O)O.[Ca+2]
• InChI: InChI=1S/C5H10BO7.Ca/c7-1-2(8)3(9)4(10)6(13)5(11)12;/h2-4,7-10H,1H2,(H,11,12);/q-1;+2/p-1
• InChIKey: VCBSOWQDRQZAJJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium [(1,2,3,4-tetrahydroxybutyl)borinato]formate
• IUPAC Traditional name: calcium(2+) (1,2,3,4-tetrahydroxybutylborinato)formate
• Synonyms: CALCIUM BOROGLUCONATE

Database IDs

• PubChem SID: 162106129
• PubChem CID: 44135416

CALCULATED PROPERTIES

• Acid pKa: 3.9351637
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.398596
• LogD (pH = 7.4): -5.084127
• Log P: -1.8254
• Molar Refractivity: 44.5377 cm^3
• Polarizability: 15.500756 Å^3
• Polar Surface Area: 144.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206692

MP Biomedicals Rare Chemical collection