CAS 85371-64-8|(±)-N-Cyano-N′-4-pyridinyl-N″-(1,2,2-trimethylpropyl)guanidine monohydrate|Pinacidil monohydrate|(Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate|(Z)-2-cyan...

Molecular Formula

C₁₃H₂₁N₅O

Molecular Mass

263.33874

Exact Mass

263.17461032

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

Canonic Smiles

CC(C(C)(C)C)N/C(=N/C#N)/Nc1ccncc1.O

Isomeric Smiles

CC(C(C)(C)C)N/C(=N/C#N)/Nc1ccncc1.O

JChem

Acid pKa

18.941236

H Acceptors

H Donor

LogD (pH = 5.5)

1.9461535

LogD (pH = 7.4)

2.244023

Log P

2.2502475

Molar Refractivity

72.8113

Polarizability

26.99826

Polar Surface Area

73.1

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

55329

Synonyms

(±)-N-Cyano-N′-4-pyridinyl-N″-(1,2,2-trimethylpropyl)guanidine monohydratePinacidil monohydratePinacidil

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

CAS Number

85371-64-8

PubChem SID

24277866162228685

MDL Number

MFCD00242745

Physical Property

Solubility

DMSO: soluble15 mg/mL, clear

45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble40 mg/mL

Apperance

white to beige powder

Safety Information

GHS Signal Word

Warning

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Precautionary statements

P261-P305+P351+P338

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H302-H315-H319-H335

European Hazard Symbols

Harmful (Xn)

German water hazard class

Risk Statements

22-36/37/38

Safety Statements

Pharmacology Properties

Gene Information

mouse ... Kcnj11(16514)rat ... Kcna1(24520), Kcnj1(24521), Kcnj11(83535), Kcnj5(29713), Kcnj8(25472)

Target

Others

Product Information

Salt Data

sulphate

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

P154

Biochem/physiol Actions
K+ channel activator; antihypertensive.

No Data Available

Click here to submit data

Academic Data

PubChem

55329

Synonyms

(±)-N-Cyano-N′-4-pyridinyl-N″-(1,2,2-trimethylpropyl)guanidine monohydratePinacidil monohydratePinacidil

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

CAS Number

85371-64-8

PubChem SID

24277866162228685

MDL Number

MFCD00242745

Physical Property

Solubility

DMSO: soluble15 mg/mL, clear

45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble40 mg/mL

Apperance

white to beige powder

Safety Information

GHS Signal Word

Warning

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Precautionary statements

P261-P305+P351+P338

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H302-H315-H319-H335

European Hazard Symbols

Harmful (Xn)

German water hazard class

Risk Statements

22-36/37/38

Safety Statements

Pharmacology Properties

Gene Information

mouse ... Kcnj11(16514)rat ... Kcna1(24520), Kcnj1(24521), Kcnj11(83535), Kcnj5(29713), Kcnj8(25472)

Target

Others

Product Information

Salt Data

sulphate

Sigma Aldrich

P154

Biochem/physiol Actions
K+ channel activator; antihypertensive.

No Data Available

Click here to submit data

Molecule

ID:134409