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CAS 1217501-16-0 5-Bromo-4-methylthiophene-2-boronic acid molecular structure lightbox
CAS RN: 1217501-16-0

5-Bromo-4-methylthiophene-2-boronic acid

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6 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250911 100mg In stock Shanghai Inquiry
Batchno.20251005 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20260520 1g In stock Shanghai Inquiry
Batchno.20260311 250mg In stock Shanghai Inquiry
Batchno.20250712 25g Out of stock Inquiry
Batchno.20260403 5g Out of stock Inquiry
  • Product code: starshine_CAS1217501-16-0
  • Purity/Analytical Methods: >99.0%
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1217501-16-0 / (5-bromo-4-methylthiophen-2-yl)boronic acid

Standard CAS: 1217501-16-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217501-16-0
Multi CAS
No
Molecular Formula
C5H6BBrO2S
Molecular Weight
220.880000
Exact Mass
219.936490
SMILES
B(C1=CC(=C(S1)Br)C)(O)O
InChI
InChI=1S/C5H6BBrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2,8-9H,1H3
InChIKey
UOYBEXPZKLEGAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.58
TPSA
40.46

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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