CAS 14678-95-6|5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid|5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid|5-Amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid|5-amino-1-(4-...

Molecular Formula

C₁₁H₁₁N₃O₃

Molecular Mass

233.22334

Exact Mass

233.08004123

InChI

InChI=1S/C11H11N3O3/c1-17-8-4-2-7(3-5-8)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)

InChIKey

XOMCPZHFKFCRLB-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)n1ncc(c1N)C(=O)O

Isomeric Smiles

c1(c(cnn1c1ccc(cc1)OC)C(=O)O)N

JChem

Acid pKa

4.106834

H Acceptors

H Donor

LogD (pH = 5.5)

0.04471762

LogD (pH = 7.4)

-1.6362976

Log P

1.469341

Molar Refractivity

62.0928

Polarizability

23.417078

Polar Surface Area

90.37

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

3586349

Synonyms

5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid5-Amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid5-氨基-1-(4-甲氧基苯基)-1H-吡唑-4-羧酸

IUPAC Traditional name

5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

IUPAC name

5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

CAS Number

14678-95-6

PubChem SID

24883055162218874

MDL Number

MFCD00973939

Safety Information

MSDS Link

Download link

European Hazard Symbols

Irritant (Xi)

P280

Warning

H317

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

26-36/37

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

Product Information

97%

C11H11N3O3

Physical Property

180-185 °C (dec.)(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

639788

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

3586349

Synonyms

5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid5-Amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid5-氨基-1-(4-甲氧基苯基)-1H-吡唑-4-羧酸

IUPAC Traditional name

5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

IUPAC name

5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

CAS Number

PubChem SID

MDL Number

639788

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

MSDS Link

Download link

European Hazard Symbols

Irritant (Xi)

P280

Warning

H317

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

26-36/37

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

Product Information

97%

C11H11N3O3

Physical Property

180-185 °C (dec.)(lit.)

Molecule

ID:124521