2-methylpyrimidine-4,6-diol

• ChemBase ID: 59149
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1c(nc(nc1O)C)O
• Canonical SMILES: Oc1cc(O)nc(n1)C
• InChI: InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: BPSGVKFIQZZFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-methylpyrimidine-4,6-diol
• Synonyms: 2-Methylpyrimidine-4,6-diol; 4,6-Dihydroxy-2-methylpyrimidine; 2-Methylpyrimidine-4,6-diol; 2-Methyl-4,6-pyrimidinediol; 4,6-Dihydroxy-2-methylpyrimidine; 2-甲基-4,6-二羟基嘧啶; 4,6-二羟基-2-甲基嘧啶

Database IDs

• CAS Number: 13566-48-8; 40497-30-1; 1194-22-5
• EC Number: 254-941-9
• MDL Number: MFCD00006104
• Beilstein Number: 115646
• PubChem SID: 162063912; 24893365
• PubChem CID: 222672

CALCULATED PROPERTIES

• Acid pKa: 11.834914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2485708
• LogD (pH = 7.4): 1.2485563
• Log P: 1.2485719
• Molar Refractivity: 31.9355 cm^3
• Polarizability: 11.596421 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >360°C; >360°C
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - D115258

Packaging
10 g in poly bottle