5-bromo-3-(butan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 126236
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: O=c1c(Br)c([nH]c(=O)n1C(CC)C)C
• Canonical SMILES: CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
• InChIKey: CTSLUCNDVMMDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(butan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: bromacil
• Synonyms: Bromazil; Borel; Bromax 4l; Cynogal; Uragan; Bromacil; 5-Bromo-3-sec.-butyl-6-methyluracil; Bromacil; 5-溴-3-仲丁基-6-甲基脲嘧啶; 除草定

Database IDs

• CAS Number: 314-40-9
• EC Number: 206-245-1
• MDL Number: MFCD00055364
• Beilstein Number: 6804755
• PubChem SID: 162220576; 24867871; 24868819
• PubChem CID: 9411
• Chemspider ID: 9040
• KEGG ID: C10911
• Unique Ingredient Identifier: I048FFR2J0
• Wikipedia Title: Bromacil

CALCULATED PROPERTIES

• Acid pKa: 9.948389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6918415
• LogD (pH = 7.4): 1.6906439
• Log P: 1.6918567
• Molar Refractivity: 57.9858 cm^3
• Polarizability: 21.647442 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Odorless, colorless to white, crystalline solid
• Melting Point: 157.5-160 degrees C
• Density: 1.46 g/cm^3

Safety Information

• RTECS: YQ9100000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C9H13BrN2O2

DETAILS

Sigma Aldrich - 45350

Legal Information
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