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CAS 177735-09-0 3-METHYLTHIOPHENE-2-BORONIC ACID molecular structure lightbox
CAS RN: 177735-09-0

3-METHYLTHIOPHENE-2-BORONIC ACID

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250206 1g In stock Shanghai Inquiry
Batchno.20260417 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251012 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20260311 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS177735-09-0
  • Purity/Analytical Methods: >99.0%
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177735-09-0 / (3-methylthiophen-2-yl)boronic acid

Standard CAS: 177735-09-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177735-09-0
Multi CAS
No
Molecular Formula
C5H7BO2S
Molecular Weight
141.990000
Exact Mass
142.025981
SMILES
B(C1=C(C=CS1)C)(O)O
InChI
InChI=1S/C5H7BO2S/c1-4-2-3-9-5(4)6(7)8/h2-3,7-8H,1H3
InChIKey
MOOOGTOEKZWEJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.88
TPSA
40.46

LogP / Solubility

WLOGP
-0.26
MLOGP
-0.24
XLogP3
-0.26
Consensus LogP
-0.25
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very 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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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