CAS 14186-50-6|methyl 1,2,5-trimethylpyrrole-3-carboxylate|methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate|Methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate|1,2,5-Trimethyl-1H-pyrrole-3-carboxylic aci...

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

InChI

InChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3

InChIKey

VRUCCWQGKPXNMI-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cc(n(c1C)C)C

Isomeric Smiles

n1(c(c(cc1C)C(=O)OC)C)C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6794056

LogD (pH = 7.4)

1.6794056

Log P

1.6794056

Molar Refractivity

48.0382

Polarizability

17.757174

Polar Surface Area

31.23

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2742167

IUPAC Traditional name

methyl 1,2,5-trimethylpyrrole-3-carboxylate

IUPAC name

methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate

Synonyms

Methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid methyl esterMethyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate1,2,5-三甲基-1H-吡咯-3-羧酸甲酯

MDL Number

MFCD00203867

CAS Number

14186-50-6

PubChem SID

162073437

Physical Property

Melting Point

110-115°C

115-118°C

Hydrophobicity(logP)

2.283

Safety Information

Storage Warning

Irritant

TSCA Listed

否

Safety Statements

26-37

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

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

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

Risk Statements

36/37/38

Product Information

Purity

95%

97%

No Data Available

Click here to submit data

No Data Available

Click here to submit data

暂无数据

点击上传数据

No Data Available

Click here to submit data

Academic Data

PubChem

2742167

IUPAC Traditional name

methyl 1,2,5-trimethylpyrrole-3-carboxylate

IUPAC name

methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate

Synonyms

Methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid methyl esterMethyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate1,2,5-三甲基-1H-吡咯-3-羧酸甲酯

MDL Number

MFCD00203867

CAS Number

14186-50-6

PubChem SID

162073437

Physical Property

Melting Point

110-115°C

115-118°C

Hydrophobicity(logP)

2.283

Safety Information

Storage Warning

Irritant

TSCA Listed

否

Safety Statements

26-37

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

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

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

Risk Statements

36/37/38

Product Information

Purity

95%

97%

No Data Available

Click here to submit data

Molecule

ID:86321