methyl pyrimidine-5-carboxylate

• ChemBase ID: 140388
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: COC(=O)c1cncnc1
• Canonical SMILES: COC(=O)c1cncnc1
• InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
• InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl pyrimidine-5-carboxylate
• Synonyms: Methyl pyrimidine-5-carboxylate; 嘧啶-5-甲酸甲酯

Database IDs

• CAS Number: 34253-01-5
• MDL Number: MFCD06204205
• PubChem SID: 162234632
• PubChem CID: 253902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.053211737
• LogD (pH = 7.4): 0.05321241
• Log P: 0.05321242
• Molar Refractivity: 34.7476 cm^3
• Polarizability: 13.022722 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 682241

Packaging
1 g in glass bottle