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CAS 1185320-21-1 2-Bromo-5-(acetyl-d3)-thiophene molecular structure lightbox
CAS RN: 1185320-21-1

2-Bromo-5-(acetyl-d3)-thiophene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889873
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1185320-21-1 / 1-(5-bromothiophen-2-yl)-2,2,2-trideuterioethanone

2-Bromo-5-(acetyl-d3)-thiophene | 2-Bromo-5-(acetyl-d3)thiophene | AKOS015944661

Standard CAS: 1185320-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185320-21-1
Multi CAS
No
Molecular Formula
C6H5BrOS
Molecular Weight
208.090000
Exact Mass
206.943280
SMILES
[2H]C([2H])([2H])C(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3/i1D3
InChIKey
IGBZCOWXSCWSHO-FIBGUPNXSA-N
Synonyms
2-Bromo-5-(acetyl-d3)-thiophene 2-Bromo-5-(acetyl-d3)thiophene AKOS015944661 CS-17715 F92459

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.02
TPSA
17.07

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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