2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride

• ChemBase ID: 153738
• Molecular Formular: C18H32Cl3N5O3
• Molecular Mass: 472.83738
• Monoisotopic Mass: 471.15707295
• SMILES: c1cc(ccc1C(=N)N)N1CCN(CC1)C1CCN(CC1)CC(=O)O.O.Cl.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(=N)N.O.Cl.Cl.Cl
• InChI: InChI=1S/C18H27N5O2.3ClH.H2O/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H;1H2
• InChIKey: CCRVYJZOEIVVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride
• IUPAC Traditional name: {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride
• Synonyms: GR 144053 trihydrochloride hydrate; 4-[4-[4-(Aminoiminomethyl)phenyl]-1-piperazinyl]-1-piperidineacetic acid trihydrochloride hydrate

Database IDs

• MDL Number: MFCD11045923
• PubChem SID: 24724495; 162247877
• PubChem CID: 16078974

CALCULATED PROPERTIES

• Acid pKa: 1.8932463
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.0952463
• LogD (pH = 7.4): -3.6841805
• Log P: -1.3261131
• Molar Refractivity: 109.7449 cm^3
• Polarizability: 37.526844 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble23 mg/mL
• Apperance: brown 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H27N5O2·3HCl · xH2O

DETAILS

Sigma Aldrich - G6418

Biochem/physiol Actions
Non-peptide glycoprotein (GP) IIb/IIIa fibrinogen receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline