5-bromo-2-methoxypyrimidine

• ChemBase ID: 64138
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(ncc(cn1)Br)OC
• Canonical SMILES: COc1ncc(cn1)Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
• InChIKey: DWVCZDMMGYIULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyrimidine
• IUPAC Traditional name: 5-bromo-2-methoxypyrimidine
• Synonyms: 5-Bromo-2-methoxypyrimidine 98%; 5-Bromo-2-methoxy-1,3-diazine; 5-Bromopyrimidin-2-yl methyl ether; 5-Bromo-2-methoxypyrimidine; 5-Bromo-2-methoxypyrimidine; 5-溴-2-甲氧基嘧啶

Database IDs

• CAS Number: 14001-66-2
• MDL Number: MFCD04973351
• PubChem SID: 24882699; 162029877
• PubChem CID: 139657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3396016
• LogD (pH = 7.4): 1.3396028
• Log P: 1.3396028
• Molar Refractivity: 36.7543 cm^3
• Polarizability: 14.086691 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 60°C; 55.5-59.5 °C(lit.); 55.5-59.5°C
• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-43
• Safety Statements: 26-36/37; 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H317
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BrN2O

DETAILS

Sigma Aldrich - 634883

Packaging
1 g in glass bottle