1-Bromopentane

Details

• Internal ID: 68a0a17b-e7eb-4047-9f28-db63c82fac95
• Taxonomy: Organohalogen compounds > Organobromides
• IUPAC Name: 1-bromopentane
• SMILES (Canonical): CCCCCBr
• SMILES (Isomeric): CCCCCBr
• InChI: InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
• InChI Key: YZWKKMVJZFACSU-UHFFFAOYSA-N
• Popularity: 365 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁Br
• Molecular Weight: 151.04 g/mol
• Exact Mass: 150.00441 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40

Synonyms

• 110-53-2
• n-Amyl bromide
• Pentyl bromide
• Amyl bromide
• Pentane, 1-bromo-
• n-Pentyl bromide
• 1-Pentyl bromide
• 1-Bromo-pentane
• Pentane, bromo-
• 1-bromo pentane
• 1-BroMopentane--d4
• 29756-38-5
• 1-BroMopentane--d9
• DTXSID3049203
• Z2S4R599P0
• NSC-7895
• 1-BROMOPENTANE-1,1-D2
• MFCD00000267
• 1-Pentylbromide
• NSC 7895
• EINECS 203-776-0
• n-C5H11Br
• amylbromide
• brompentane
• pentylbromide
• Bromoethylpropan
• n-Pentylbromide
• UNII-Z2S4R599P0
• bromomethylbutane
• 5-bromopentane
• AI3-17813
• 1-bromanylpentane
• 1-bromo-n-pentane
• 1-Bromopentane, 98%
• 1-Bromo-4 -methylbutane
• EC 203-776-0
• SCHEMBL11305
• N-AMYL BROMIDE [MI]
• CHEMBL155850
• n-Amyl bromide, Pentyl bromide
• DTXCID8028474
• AMY9378
• NSC7895
• Tox21_202717
• AKOS000118764
• NCGC00260265-01
• 5BR
• AS-10532
• CAS-110-53-2
• 1-Bromopentane, purum, >=98.5% (GC)
• B0628
• FT-0607542
• EN300-19290
• A802210
• Q-200116
• Q19630814
• F1908-0121
• InChI=1/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.89%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.44%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.15%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.99%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.61%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL240	Q12809	HERG	88.63%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	85.78%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.81%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	83.56%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.77%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.15%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 8057
• LOTUS: LTS0093341
• wikiData: Q19630814