1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 2,3-dihydroxybutanedioic acid

• ChemBase ID: 104376
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: CN1CCCN=C1/C=C/c1c(C)ccs1.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CN1CCCN=C1/C=C/c1sccc1C
• InChI: InChI=1S/C12H16N2S.C4H6O6/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;5-1(3(7)8)2(6)4(9)10/h4-6,9H,3,7-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: GGXQONWGCAQGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: (.+-.)-tartaric acid; 1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine
• Synonyms: MORANTEL

Database IDs

• CAS Number: 26155-31-7
• EC Number: 247-481-5
• PubChem SID: 162092213
• PubChem CID: 6419965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.062200725
• LogD (pH = 7.4): 0.11304529
• Log P: 2.476971
• Molar Refractivity: 66.8548 cm^3
• Polarizability: 24.59202 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UW0246000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02155725

Tartrate Salt