[3-(carbamimidoylsulfanyl)propyl]dimethylamine dihydrochloride

• ChemBase ID: 103968
• Molecular Formular: C6H17Cl2N3S
• Molecular Mass: 234.19028
• Monoisotopic Mass: 233.05202392
• SMILES: Cl.Cl.CN(C)CCCSC(=N)N
• Canonical SMILES: CN(CCCSC(=N)N)C.Cl.Cl
• InChI: InChI=1S/C6H15N3S.2ClH/c1-9(2)4-3-5-10-6(7)8;;/h3-5H2,1-2H3,(H3,7,8);2*1H
• InChIKey: DFWCPLGXFMSUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(carbamimidoylsulfanyl)propyl]dimethylamine dihydrochloride
• IUPAC Traditional name: dimaprit dihydrochloride
• Synonyms: dimaprit dihydrochloride; Carbamimidothioic acid, 3-(dimethylamino)propyl ester, hydrochloride (1:2); Dimaprit-2HCl; Dimaprit dihydrochloride; S-(3-Dimethylaminopropyl)-isothiourea dihydrochloride; DIMAPRIT

Database IDs

• CAS Number: 23256-33-9
• MDL Number: MFCD00069260
• PubChem SID: 162090975
• PubChem CID: 90045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8954315
• LogD (pH = 7.4): -3.0763183
• Log P: 0.3882868
• Molar Refractivity: 57.913 cm^3
• Polarizability: 18.255253 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥50 mg/mL
• Apperance: white to off-white powder
• Melting Point: 161-163°C

Safety Information

• Storage Condition: -20°C
• RTECS: UM3850000
• 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
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98% (NMR)
• Salt Data: dihydrochloride
• Empirical Formula (Hill Notation): C6H15N3S · 2HCl

DETAILS

MP Biomedicals - 02153733

Dihydrochloride
H2 Histamine agonist

Sigma Aldrich - D7571

Biochem/physiol Actions
The histamine H2 receptor influences various cardiovascular responses, including vasodilation and cardiac rhythm, regulates gastric acid secretion, and also plays a role in the immune system by inhibiting antibody production, T cell proliferation and cytokine production. Histamine receptors are members of the GPCR family, and H2 mediates cell signaling via internalization and interaction with the GTPase dynamin.