CAS 263161-34-8|N'-Hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenecarboximidamide|(Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide|(Z)-N'-hydroxy-4-{[5-(trif...

General Information

Structure

Molecular Formula

C₁₃H₁₀F₃N₃O₂

Molecular Mass

297.2326096

Exact Mass

297.07251124

Charge

InChI

InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-6-11(18-7-9)21-10-4-1-8(2-5-10)12(17)19-20/h1-7,20H,(H2,17,19)

InChIKey

RHAVFJMKHOLIST-UHFFFAOYSA-N

Canonic Smiles

O/N=C(/c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)\N

Isomeric Smiles

c1(cnc(Oc2ccc(/C(=N/O)/N)cc2)cc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

9.092448

H Acceptors

H Donor

LogD (pH = 5.5)

2.4876986

LogD (pH = 7.4)

2.6321676

Log P

2.6454532

Molar Refractivity

69.4513

Polarizability

25.346537

Polar Surface Area

80.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

N'-Hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenecarboximidamideN'-hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboximidamideN'-Hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamideN-Hydroxy-4-(5-trifluoromethyl-2-pyridyloxy)benzamidineN-羟基-4-[(三氟甲基)吡啶]苯羧基脒4-(5-Trifluoromethyl-2-pyridyloxy)benzamidoxime

IUPAC Traditional name

(Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide

IUPAC name

(Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

Names and Identifiers

Registration numbers

MDL Number

MFCD00663373MFCD08060954

PubChem CID

9582381

PubChem SID

162044889

CAS Number

263161-34-8

Registration numbers

Properties

Product Information

Purity

>95%

Physical Property

Melting Point

132-133°C

132 - 133 °C

160-163°C

Safety Information

TSCA Listed

false

否

IRRITANT

Irritant

Download link

36/37/38

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501A

26-37

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

H315-H319-H335

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC Traditional name

(Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide

IUPAC name

(Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

Registration numbers

MDL Number

MFCD00663373MFCD08060954

PubChem CID

9582381

PubChem SID

162044889

CAS Number

263161-34-8

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Product Information

Purity

>95%

Physical Property

Melting Point

132-133°C

132 - 133 °C

160-163°C

Safety Information

TSCA Listed

false

否

IRRITANT

Irritant

Download link

36/37/38

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501A

26-37

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

H315-H319-H335

Molecule

ID:40126