2,4-dichloro-5-methoxypyrimidine

• ChemBase ID: 22387
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: n1c(nc(c(c1)OC)Cl)Cl
• Canonical SMILES: COc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3
• InChIKey: ZTHHRSBDBPCCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methoxypyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-methoxypyrimidine
• Synonyms: 5-Methoxy-2,4-dichloropyrimidine; 2,4-Dichloro-5-methoxypyrimidine; 2,4-Dichloro-5-methoxypyrimidine; 2,4-二氯-5-甲氧基嘧啶

Database IDs

• CAS Number: 19646-07-2; 5018-38-2
• MDL Number: MFCD02685670
• PubChem SID: 24885466; 160985694
• PubChem CID: 601401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6248363
• LogD (pH = 7.4): 1.6248364
• Log P: 1.6248364
• Molar Refractivity: 40.5502 cm^3
• Polarizability: 15.177069 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C; 66-70°C
• Hydrophobicity(logP): 1.452

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT-HARMFUL, AVOID SKIN CONTACT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4Cl2N2O

DETAILS

Sigma Aldrich - 679089

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - D435275

Used for preparation of heteroarylpiperazine derivatives for use in treatment of Alzheimer's disease.

REFERENCES

• Sakamoto, T., et al.: Chem. Pharm. Bull., 28, 3362 (1980)