2,4-dioxo-2H,4H-1,3-dioxa-2-vanadacyclohexa[4,5-b]pyridin-2-yl 3-hydroxypyridine-2-carboxylate tetrahydrate

• ChemBase ID: 154033
• Molecular Formular: C12H15N2O11V
• Molecular Mass: 414.1958
• Monoisotopic Mass: 414.01154381
• SMILES: c1cc2c(nc1)O[V](=O)(OC2=O)OC(=O)c1c(cccn1)O.O.O.O.O
• Canonical SMILES: Oc1cccnc1C(=O)O[V]1(=O)OC(=O)c2c(O1)nccc2.O.O.O.O
• InChI: InChI=1S/2C6H5NO3.4H2O.O.V/c8-4-2-1-3-7-5(4)6(9)10;8-5-4(6(9)10)2-1-3-7-5;;;;;;/h1-3,8H,(H,9,10);1-3H,(H,7,8)(H,9,10);4*1H2;;/q;;;;;;;+3/p-3
• InChIKey: VVNPFIGAJIXNMF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-2H,4H-1,3-dioxa-2-vanadacyclohexa[4,5-b]pyridin-2-yl 3-hydroxypyridine-2-carboxylate tetrahydrate
• IUPAC Traditional name: 2,4-dioxo-2H-1,3-dioxa-2-vanadacyclohexa[4,5-b]pyridin-2-yl 3-hydroxypyridine-2-carboxylate tetrahydrate
• Synonyms: (OC-6-45) Aqua (3-hydroxy-2-pyridinecarboxylato-kapaN1,kapaO2)[3-(hydroxy-kapaO)-2-pyridinecarboxylato(2-)-kapaO2]oxo-vanadate(1-), hydrogen, trihydrate; VO-OHpic trihydrate; (OC-6-45) Aqua (3-hydroxy-2-pyridinecarboxylato-kapaN1,kapaO2)[3-(hydroxy-kapaO)-2-pyridinecarboxylato(2-)-kapaO2]oxo-vanadate(1-), hydrogen, 三水合物; VO-OHpic 三水合物

Database IDs

• CAS Number: 476310-60-8
• PubChem SID: 162248172
• PubChem CID: 71311780

CALCULATED PROPERTIES

• Acid pKa: 9.078169
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3353922
• LogD (pH = 7.4): 1.3276454
• Log P: 1.3363
• Molar Refractivity: 65.3912 cm^3
• Polarizability: 28.354706 Å^3
• Polar Surface Area: 124.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: gray solid

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H9N2O8V · H · 3H2O

DETAILS

Sigma Aldrich - V8639

Biochem/physiol Actions
VO-OHpic trihydrate is a PTEN (phosphatase and tensin homologue deleted on chromosome 10) inhibitor.