Ethyl 2-bromoisobutyrate

Details

• Internal ID: 77199b79-00c0-4dd4-befd-2f91415d03c5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acid derivatives
• IUPAC Name: ethyl 2-bromo-2-methylpropanoate
• SMILES (Canonical): CCOC(=O)C(C)(C)Br
• SMILES (Isomeric): CCOC(=O)C(C)(C)Br
• InChI: InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3
• InChI Key: IOLQWGVDEFWYNP-UHFFFAOYSA-N
• Popularity: 307 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁BrO₂
• Molecular Weight: 195.05 g/mol
• Exact Mass: 193.99424 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 600-00-0
• Ethyl 2-bromo-2-methylpropanoate
• Ethyl 2-bromo-2-methylpropionate
• ETHYL ALPHA-BROMOISOBUTYRATE
• Propanoic acid, bromo-2-methyl-, ethyl ester
• ethyl-2-bromoisobutyrate
• Ethyl .alpha.-bromoisobutyrate
• 2-Bromo-2-methylpropanoic acid, ethyl ester
• NSC 9465
• 6-Hydroxydopamine bromide
• ethyl-2-bromo-isobutyrate
• Propanoic acid, 2-bromo-2-methyl-, ethyl ester
• NSC 402034
• alpha-Bromoisobutyric acid, ethyl ester
• CCRIS 6546
• Propionic acid, 2-bromo-2-methyl-, ethyl ester
• 2-Bromoisobutyric Acid Ethyl Ester
• EINECS 209-980-6
• MFCD00000123
• Ethyl alpha-bromo-alpha-methylpropionate
• .alpha.-Bromoisobutyric acid, ethyl ester
• 2-bromo-2-methylpropanoic acid ethyl ester
• Ethyl .alpha.-bromo-.alpha.-methylpropionate
• EC 209-980-6
• ethyl 2-bromo-2-methyl-propanoate
• ethyl bromoisobutyrate
• ethyl bromo-isobutyrate
• Ethyl A-bromoisobutyrate
• ethyl bromodimethylacetate
• ethyl dimethylbromoacetate
• ethyl 2-bromo-isobutyrate
• ethylalpha-bromoisobutyrate
• ethyl-alpha-bromoisobutyrate
• SCHEMBL36821
• Ethyl alpha -bromoisobutyrate
• 2-bromoisobutyrate ethyl ester
• DTXSID4060523
• ethyl 2-bromo-2-methylpropanate
• ethyl-2-bromo-2-methylpropanate
• IOLQWGVDEFWYNP-UHFFFAOYSA-
• 2-Bromoisobutyricacid ethyl ester
• ethyl 2-bromo-2methyl-propionate
• ethyl-2-bromo-2-methylpropanoate
• ethyl-2-bromo-2-methylpropionate
• NSC9465
• ethyl 2-bromo-2-methylproprionate
• ethyl 2-bromo-2-methyl-propionate
• ethyl 2-bromo-2,2-dimethylacetate
• Ethyl alpha-bromoisobutyrate, 98%
• BCP24420
• NSC-9465
• NSC402034
• ethyl 2-bromanyl-2-methyl-propanoate
• AKOS009157529
• alpha-bromo-isobutyric acid ethyl ester
• NSC-402034
• 2-bromo-2-methylpropanoic acid ethylester
• BS-22382
• 2-bromo-2-methyl-propanoic acid ethylester
• 2-bromo-2-methylpropionic acid ethyl ester
• 2-bromo-2-methyl-propanoic acid ethyl ester
• 2-bromo-2-methyl-propionic acid ethyl ester
• AM20100465
• B0606
• FT-0611571
• 2-bromo-2-methyl-propionic acid, ethyl ester
• EN300-51259
• D87241
• A832565
• J-520723
• Ethyl alpha-bromoisobutyrate, purum, >=97.0% (GC)
• F2190-0281
• InChI=1/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7580	75.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8819	88.19%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9924	99.24%
CYP3A4 substrate	-	0.5998	59.98%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.9486	94.86%
CYP2C9 inhibition	-	0.8641	86.41%
CYP2C19 inhibition	-	0.8318	83.18%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.5595	55.95%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.8203	82.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5657	56.57%
Carcinogenicity (trinary)	Warning	0.5171	51.71%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9759	97.59%
Skin irritation	+	0.6445	64.45%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7463	74.63%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.7510	75.10%
skin sensitisation	+	0.6585	65.85%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9414	94.14%
Nephrotoxicity	+	0.4822	48.22%
Acute Oral Toxicity (c)	III	0.6185	61.85%
Estrogen receptor binding	-	0.8938	89.38%
Androgen receptor binding	-	0.9235	92.35%
Thyroid receptor binding	-	0.9010	90.10%
Glucocorticoid receptor binding	-	0.9132	91.32%
Aromatase binding	-	0.8875	88.75%
PPAR gamma	-	0.9115	91.15%
Honey bee toxicity	-	0.9645	96.45%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8708	87.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.74%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.60%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.48%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	82.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.28%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.84%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.24%	93.65%

Plants that contains it

• Pyrus communis

Cross-Links

• PubChem: 11745
• NPASS: NPC153713