methyl 2-chloro-6-methylpyrimidine-4-carboxylate

• ChemBase ID: 75979
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(nc(cc1C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-4-3-5(6(11)12-2)10-7(8)9-4/h3H,1-2H3
• InChIKey: ZNPORLVPCMFKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-6-methylpyrimidine-4-carboxylate
• Synonyms: Methyl 2-chloro-6-methylpyrimidine-4-carboxylate; 2-Chloro-4-(methoxycarbonyl)-6-methylpyrimidine; Methyl 2-chloro-6-methylpyrimidine-4-carboxylate; 2-氯-6-甲基嘧啶-4-羧酸甲酯

Database IDs

• CAS Number: 89793-11-3
• MDL Number: MFCD00117906
• PubChem SID: 162040897
• PubChem CID: 2736835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2789832
• LogD (pH = 7.4): 1.2789832
• Log P: 1.2789832
• Molar Refractivity: 44.4657 cm^3
• Polarizability: 16.849695 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-113 °C; 110-111°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7ClN2O2

DETAILS

Sigma Aldrich - 716588

Packaging
1 g in glass bottle