N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide dihydrochloride

• ChemBase ID: 154625
• Molecular Formular: C14H24Cl2N4O2
• Molecular Mass: 351.27196
• Monoisotopic Mass: 350.12763139
• SMILES: c1cc(cnc1)/C(=N/OCC(CN1CCCCC1)O)/N.Cl.Cl
• Canonical SMILES: OC(CN1CCCCC1)CO/N=C(/c1cccnc1)\N.Cl.Cl
• InChI: InChI=1S/C14H22N4O2.2ClH/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;;/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17);2*1H
• InChIKey: ISGGVCWFTPTHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide dihydrochloride
• IUPAC Traditional name: N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide dihydrochloride
• Synonyms: BGP-15

Database IDs

• MDL Number: MFCD21603901
• PubChem SID: 162248763
• PubChem CID: 9884807

CALCULATED PROPERTIES

• Acid pKa: 14.004864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9786718
• LogD (pH = 7.4): -1.4476944
• Log P: 0.28949657
• Molar Refractivity: 77.5292 cm^3
• Polarizability: 29.969875 Å^3
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: deionized water: soluble28 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H22N4O2· 2HCl

DETAILS

Sigma Aldrich - B4813

Biochem/physiol Actions
BGP-15 is PARP inhibitor, HSP72 activator.