N-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-4-yl)propyl]sulfanyl}methanimidamide dihydrobromide

• ChemBase ID: 105644
• Molecular Formular: C14H19Br2ClN4S
• Molecular Mass: 470.65346
• Monoisotopic Mass: 467.93856931
• SMILES: Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
• Canonical SMILES: N=C(NCc1ccc(cc1)Cl)SCCCc1c[nH]cn1.Br.Br
• InChI: InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H
• InChIKey: JIJQPEZAVLJZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-4-yl)propyl]sulfanyl}methanimidamide dihydrobromide
• IUPAC Traditional name: clobenpropit dihydrobromide; N-[(4-chlorophenyl)methyl][3-(1H-imidazol-4-yl)propyl]sulfanylmethanimidamide dihydrobromide
• Synonyms: [(4-Chlorophenyl)methyl]-3-(1H-imidazol-4-yl)propyl ester carbamimidothioic acid dihydrobromide; Clobenpropit dihydrobromide; VUF 9153; N-(4-Chlorobenzyl)-S-[3-(4(5)-imidazolyl)propyl]isothiourea; CLOBENPROPIT DIHYDROBROMIDE

Database IDs

• CAS Number: 145231-45-4
• MDL Number: MFCD00467655
• PubChem SID: 24892464; 162092720
• PubChem CID: 11213569

CALCULATED PROPERTIES

• Acid pKa: 14.602266
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.14369537
• LogD (pH = 7.4): 0.9378065
• Log P: 3.1289587
• Molar Refractivity: 95.7201 cm^3
• Polarizability: 32.678383 Å^3
• Polar Surface Area: 64.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >30 mg/mL; ethanol: soluble3.30 mg/mL; H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: 2-8°C, Desiccate, Do Not Freeze
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 02193638

Dihydrobromide
A specific H₃ histamine receptor antagonist capable of crossing the blood brain barrier.

Sigma Aldrich - C209

Biochem/physiol Actions
Selective H3 histamine receptor antagonist that crosses the blood-brain barrier.
Caution
Hygroscopic

REFERENCES

• Schlicker, et al., Fundam. Clin. Pharmacol. , 8 : 128 (1994).