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

• ChemBase ID: 158251
• Molecular Formular: C16H24N2O7S
• Molecular Mass: 388.43596
• Monoisotopic Mass: 388.13042212
• SMILES: Cc1ccsc1/C=C/C1=NCCCN1C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.CN1CCCN=C1/C=C/c1sccc1C.O
• InChI: InChI=1S/C12H16N2S.C4H6O6.H2O/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);1H2/t;1-,2-;/m.1./s1
• InChIKey: XMDWLUCAURURDF-UACZKNEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid 1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine hydrate
• IUPAC Traditional name: 1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine L(+)-tartaric acid hydrate
• Synonyms: Morantel tartrate hydrate; 酒石酸甲噻嘧啶 水合物

Database IDs

• CAS Number: 26155-31-7(anhydrous)
• EC Number: 247-481-5
• MDL Number: MFCD01863782
• Beilstein Number: 8739506
• PubChem SID: 24870212; 162252387
• PubChem CID: 71312635

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

• RTECS: UW0246000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16H22N2O6S · xH2O

DETAILS

Sigma Aldrich - 46473

Legal Information
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