CAS 13677-79-7|CAS 207742-88-9|3,4,5-trihydroxybenzaldehyde|3,4,5-Trihydroxybenzaldehyde|3,4,5-trihydroxybenzaldehyde|3,4,5-Trihydroxybenzaldehyde hydrate|NSC 153692|3,4,5-三羟基苯甲醛水合物|Gallal...

Molecular Formula

C₇H₆O₄

Molecular Mass

154.12014

Exact Mass

154.02660867

InChI

InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

InChIKey

RGZHEOWNTDJLAQ-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(O)c(c(c1)O)O

Isomeric Smiles

O=Cc1cc(c(c(c1)O)O)O

JChem

Acid pKa

6.9628124

H Acceptors

H Donor

LogD (pH = 5.5)

0.7604611

LogD (pH = 7.4)

0.21187137

Log P

0.7750522

Molar Refractivity

38.5847

Polarizability

14.128882

Polar Surface Area

77.76

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

83651

IUPAC name

3,4,5-trihydroxybenzaldehyde

Synonyms

3,4,5-Trihydroxybenzaldehyde3,4,5-Trihydroxybenzaldehyde hydrateNSC 1536923,4,5-三羟基苯甲醛水合物GallaldehydeTHBA

IUPAC Traditional name

3,4,5-trihydroxybenzaldehyde

Beilstein Number

2091654

MDL Number

MFCD00003371

PubChem SID

162074392

Safety Information

Storage Warning

Irritant

Air Sensitive

MSDS Link

Download link

Storage Condition

Refrigerator, Under Inert Atmosphere

GHS Hazard statements

H315-H319-H335

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

36/37/38

否

Irritant (Xi)

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

26-37

Physical Property

Product Information

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97%

No Data Available

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No Data Available

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TRC

T795015

THBA has dual inhibitory effect on matrix metalloproteinase 9; inhibition of gelatinolytic activity as well as MMP-9 expression in TNF-α induced HASMC.

From Data Sources

• Suh, S., et al.: Biochem. Pharmacol., 72, 1680 (1991)

• Turner, N., et al.: J. Mol. Cell Cardio

• Yoshie, F., et al.: Pharmacol. Res., 43, 481 (1991)

• Senior, R., et al.: J. Biol. Chem., 266, 7870 (1991)

• Roderfeld, M., et al.: Biol. Chem., 388, 1227 (1991)

Academic Data

PubChem

83651

IUPAC name

3,4,5-trihydroxybenzaldehyde

Synonyms

3,4,5-Trihydroxybenzaldehyde3,4,5-Trihydroxybenzaldehyde hydrateNSC 1536923,4,5-三羟基苯甲醛水合物GallaldehydeTHBA

IUPAC Traditional name

3,4,5-trihydroxybenzaldehyde

Beilstein Number

MDL Number

PubChem SID

T795015

THBA has dual inhibitory effect on matrix metalloproteinase 9; inhibition of gelatinolytic activity as well as MMP-9 expression in TNF-α induced HASMC.

From Data Sources

• Suh, S., et al.: Biochem. Pharmacol., 72, 1680 (1991)

• Turner, N., et al.: J. Mol. Cell Cardio

• Yoshie, F., et al.: Pharmacol. Res., 43, 481 (1991)

• Senior, R., et al.: J. Biol. Chem., 266, 7870 (1991)

• Roderfeld, M., et al.: Biol. Chem., 388, 1227 (1991)

Safety Information

Storage Warning

Irritant

Air Sensitive

MSDS Link

Download link

Storage Condition

Refrigerator, Under Inert Atmosphere

GHS Hazard statements

H315-H319-H335

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

36/37/38

否

Irritant (Xi)

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

26-37

Physical Property

Product Information

Download link

97%

Molecule

ID:87281