2,3-dihydroxybutanedioic acid; 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 103950
• Molecular Formular: C26H28FN3O9
• Molecular Mass: 545.5136232
• Monoisotopic Mass: 545.18095771
• SMILES: OC(C(O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: KMTLTEVOQLMYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: (.+-.)-tartaric acid; 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1H-quinazoline-2,4-dione
• Synonyms: 3-[2-(4-Fluorobenzoyl)-1-piperdinyl]-ethyl]-2,4(1H,3H)-quinazolinedione tartrate; KETANSERIN TARTRATE

Database IDs

• CAS Number: 83846-83-7
• EC Number: 281-062-8
• PubChem SID: 162090973
• PubChem CID: 135348

CALCULATED PROPERTIES

• Acid pKa: 11.424021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8247793
• LogD (pH = 7.4): 3.361728
• Log P: 3.6093197
• Molar Refractivity: 109.1073 cm^3
• Polarizability: 40.334778 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183-186°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: VA1411195
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02153680

Blocks 5-HT2 serotonin receptors.