CAS RN: 1369328-62-0
5′-Formyl-2,2′-bithiophene-5-boronic Acid (contains varying amounts of Anhydride)
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: ICTF0548
1369328-62-0 / [5-(5-formylthiophen-2-yl)thiophen-2-yl]boronic acid
Basic Information
CAS
1369328-62-0
Multi CAS
No
Molecular Formula
C9H7BO3S2
Molecular Weight
238.100000
Exact Mass
237.992967
SMILES
B(C1=CC=C(S1)C2=CC=C(S2)C=O)(O)O
InChI
InChI=1S/C9H7BO3S2/c11-5-6-1-2-7(14-6)8-3-4-9(15-8)10(12)13/h1-5,12-13H
InChIKey
RDIOTSOSMWVMSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.85
TPSA
57.53
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-3.48
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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