(Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate

• ChemBase ID: 134409
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: CC(C(C)(C)C)N/C(=N/C#N)/Nc1ccncc1.O
• Canonical SMILES: CC(C(C)(C)C)N/C(=N/C#N)/Nc1ccncc1.O
• InChI: InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2
• InChIKey: AFJCNBBHEVLGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate
• IUPAC Traditional name: (Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate
• Synonyms: (±)-N-Cyano-N′-4-pyridinyl-N″-(1,2,2-trimethylpropyl)guanidine monohydrate; Pinacidil monohydrate; Pinacidil

Database IDs

• CAS Number: 85371-64-8
• EC Number: 262-294-9
• MDL Number: MFCD00242745
• PubChem SID: 162228685; 24277866
• PubChem CID: 55329

CALCULATED PROPERTIES

• Acid pKa: 18.941236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9461535
• LogD (pH = 7.4): 2.244023
• Log P: 2.2502475
• Molar Refractivity: 72.8113 cm^3
• Polarizability: 26.99826 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble40 mg/mL; DMSO: soluble15 mg/mL, clear
• Apperance: white to beige powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: mouse ... Kcnj11(16514)rat ... Kcna1(24520), Kcnj1(24521), Kcnj11(83535), Kcnj5(29713), Kcnj8(25472)

Product Information

• Salt Data: sulphate

DETAILS

Sigma Aldrich - P154

Biochem/physiol Actions
K+ channel activator; antihypertensive.