CAS 175205-91-1|methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate|2,5-Dimethyl-4-(methoxycarbonyl)-1H-pyrrole-3-carboxaldehyde|methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate|Methyl 2,5-di...

Molecular Formula

C₉H₁₁NO₃

Molecular Mass

181.18854

Exact Mass

181.07389322

InChI

InChI=1S/C9H11NO3/c1-5-7(4-11)8(6(2)10-5)9(12)13-3/h4,10H,1-3H3

InChIKey

OHVCRNQTGBXAPW-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1c(C)[nH]c(c1C=O)C

Isomeric Smiles

[nH]1c(c(c(c1C)C=O)C(=O)OC)C

JChem

Acid pKa

11.563568

H Acceptors

H Donor

LogD (pH = 5.5)

1.1682316

LogD (pH = 7.4)

1.1682057

Log P

1.1682318

Molar Refractivity

49.7255

Polarizability

17.935446

Polar Surface Area

59.16

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2798463

IUPAC Traditional name

methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

Synonyms

2,5-Dimethyl-4-(methoxycarbonyl)-1H-pyrrole-3-carboxaldehydeMethyl 2,5-dimethyl-4-formyl-1H-pyrrole-3-carboxylatemethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate4-甲酰-2,5-二甲基-1H-吡咯-3-羧酸甲酯4-Formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl esterMethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

IUPAC name

methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

MDL Number

MFCD00203870

CAS Number

175205-91-1

PubChem SID

162073439

Physical Property

Melting Point

179-181°C

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

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

Risk Statements

36/37/38

GHS Precautionary statements

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

European Hazard Symbols

Irritant (Xi)

Safety Statements

26-37

TSCA Listed

否

Product Information

Purity

97%

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Academic Data

PubChem

2798463

IUPAC Traditional name

methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

Synonyms

IUPAC name

methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

MDL Number

MFCD00203870

CAS Number

175205-91-1

PubChem SID

162073439

Physical Property

Melting Point

179-181°C

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

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

Risk Statements

36/37/38

GHS Precautionary statements

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

European Hazard Symbols

Irritant (Xi)

Safety Statements

26-37

TSCA Listed

否

Product Information

Purity

97%

No Data Available

Click here to submit data

Molecule

ID:86323