5-methylpyrimidine-4,6-diol

• ChemBase ID: 22450
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1nc(c(c(n1)O)C)O
• Canonical SMILES: Oc1ncnc(c1C)O
• InChI: InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)
• InChIKey: OREVOAMPEBWISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-4,6-diol
• IUPAC Traditional name: 5-methylpyrimidine-4,6-diol
• Synonyms: 5-Methylpyrimidine-4,6-diol; 4,6-Dihydroxy-5-methylpyrimidine; 5-Methyl-4,6(1H,5H)-pyrimidinedione; 5-Methyl-4,6-pyrimidinediol; 4,6-Dihydroxy-5-methylpyrimidine; 5-甲基-4,6-二羟基嘧啶

Database IDs

• CAS Number: 63447-38-1
• MDL Number: MFCD04037280
• PubChem SID: 160985757; 24881309
• PubChem CID: 581007

CALCULATED PROPERTIES

• Acid pKa: 12.140166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1449411
• LogD (pH = 7.4): 1.1449335
• Log P: 1.1449412
• Molar Refractivity: 32.3523 cm^3
• Polarizability: 11.598285 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >300 °C(lit.); >300°C; >300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 591025

Packaging
1, 5 g in glass bottle