5,6-dichloro-1-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 153680
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: CCn1c2cc(c(cc2[nH]c1=O)Cl)Cl
• Canonical SMILES: CCn1c(=O)[nH]c2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)
• InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5,6-dichloro-1-ethyl-3H-1,3-benzodiazol-2-one
• Synonyms: 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazole-2-one; DCEBIO

Database IDs

• CAS Number: 60563-36-2
• MDL Number: MFCD04040030
• PubChem SID: 162247819; 24278396
• PubChem CID: 656765

CALCULATED PROPERTIES

• Acid pKa: 12.78326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.755306
• LogD (pH = 7.4): 2.7553043
• Log P: 2.755306
• Molar Refractivity: 57.4689 cm^3
• Polarizability: 21.302044 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H8N2OCl2

DETAILS

Sigma Aldrich - D9190

Biochem/physiol Actions
DCEBIO facilitates Cl- secretion in the epithelia by activating K+ and Cl- currents.