(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid

• ChemBase ID: 68507
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: C1(=O)N[C@@H](CC(=O)N1C)C(=O)O
• Canonical SMILES: CN1C(=O)C[C@H](NC1=O)C(=O)O
• InChI: InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1
• InChIKey: GWHDGNNXTNENIF-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
• IUPAC Traditional name: (4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
• Synonyms: (S)-1-Methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid; (4S)-1-Methyl-2,6-Dioxohexahydro-4-Pyrimidinecarboxylic acid; 1-Methyl-L-4,5-dihydroorotic acid

Database IDs

• CAS Number: 103365-69-1
• MDL Number: MFCD08460215
• PubChem SID: 162034238
• PubChem CID: 13507105

CALCULATED PROPERTIES

• Acid pKa: 3.438726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.35009
• LogD (pH = 7.4): -4.692389
• Log P: -1.299592
• Molar Refractivity: 36.4721 cm^3
• Polarizability: 14.265914 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%