2-butyl-5-chloro-1H-imidazole-4-carbaldehyde

• ChemBase ID: 34733
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c1(c([nH]c(n1)CCCC)Cl)C=O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)C=O
• InChI: InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: JLVIHQCWASNXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde; 2-butyl-4-chloro-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde; 2-butyl-5-chloro-3H-imidazole-4-carbaldehyde
• Synonyms: 2-Butyl-4-chloro-5-formylimidazole; 2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde; 2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde; 2-(But-1-yl)-5-chloro-4-formyl-1H-imidazole; 2-(But-1-yl)-5-chloro-1H-imidazole-4-carboxaldehyde 97%; 2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde; 2-Butyl-4-chloroimidazole-5-carboxaldehyde; 2-Butyl-5-formyl-4-chloroimidazole; 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde; 2-Butyl-4-chloro-5-formylimidazole; 2-丁基-4-氯-5-甲酰基咪唑; 2-丁基-5-氯-1H-咪唑-4-甲醛

Database IDs

• CAS Number: 83857-96-9
• EC Number: 410-260-0
• MDL Number: MFCD01934396
• PubChem SID: 160998040; 24879826
• PubChem CID: 55176

CALCULATED PROPERTIES

• Acid pKa: 9.427402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.02147
• LogD (pH = 7.4): 2.0206456
• Log P: 2.024239
• Molar Refractivity: 49.61 cm^3
• Polarizability: 18.330015 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Yellow Solid
• Melting Point: 90-92°C; 97-100 °C(lit.); 97-100°C; 99 - 100°C
• Hydrophobicity(logP): 2.336

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 24-37-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: C3N2HClCHOCH2CH2CH2CH3

DETAILS

Sigma Aldrich - 559881

Packaging
25 g in glass bottle

Toronto Research Chemicals - B690630

Used for preparation of N-(biphenylylmethyl)imidazoles as angiotensin II antagonists.