CAS 95124-68-8|4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid|3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole|4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid 97%|4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic ...

Molecular Formula

C₁₀H₈N₂O₃

Molecular Mass

204.18212

Exact Mass

204.05349213

InChI

InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)

InChIKey

DTKAUYQBZSOHRJ-UHFFFAOYSA-N

Canonic Smiles

Cc1onc(n1)c1ccc(cc1)C(=O)O

Isomeric Smiles

n1c(c2ccc(cc2)C(=O)O)nc(o1)C

JChem

Acid pKa

3.7240262

H Acceptors

H Donor

LogD (pH = 5.5)

0.1524868

LogD (pH = 7.4)

-1.401371

Log P

1.9290822

Molar Refractivity

63.7821

Polarizability

19.849796

Polar Surface Area

76.22

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

7127808

Synonyms

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid 97%3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole4-(5-甲基-1,2,4-氧杂二唑-3-基)苯甲酸4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

IUPAC name

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

IUPAC Traditional name

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

PubChem SID

162042005

CAS Number

95124-68-8

MDL Number

MFCD06797475

Physical Property

Melting Point

262-264°C

258 - 260°C

Hydrophobicity(logP)

1.693

Safety Information

Storage Warning

Irritant/Harmful

European Hazard Symbols

Irritant (Xi)

36/37/38

H315-H319-H335

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

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

26-37

否

Product Information

97%

95%

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Academic Data

PubChem

7127808

Synonyms

IUPAC name

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

IUPAC Traditional name

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

PubChem SID

162042005

CAS Number

95124-68-8

MDL Number

MFCD06797475

No Data Available

Click here to submit data

Physical Property

Melting Point

262-264°C

258 - 260°C

Hydrophobicity(logP)

1.693

Safety Information

Storage Warning

Irritant/Harmful

European Hazard Symbols

Irritant (Xi)

36/37/38

H315-H319-H335

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

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

26-37

否

Product Information

97%

95%

Molecule

ID:77131