CAS RN: 1217500-64-5
5-(Methoxycarbonyl)-1H-pyrrol-2-ylboronic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1217500-64-5
- Purity/Analytical Methods: >99.0%
1217500-64-5 / (5-methoxycarbonyl-1H-pyrrol-2-yl)boronic acid
Basic Information
CAS
1217500-64-5
Multi CAS
No
Molecular Formula
C6H8BNO4
Molecular Weight
168.950000
Exact Mass
169.054638
SMILES
B(C1=CC=C(N1)C(=O)OC)(O)O
InChI
InChI=1S/C6H8BNO4/c1-12-6(9)4-2-3-5(8-4)7(10)11/h2-3,8,10-11H,1H3
InChIKey
OERJCWGVVLKNIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
41.96
TPSA
82.55
LogP / Solubility
WLOGP
-1.52
MLOGP
-1.34
XLogP3
-1.52
Consensus LogP
-1.46
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.15
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.26
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.83
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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![CAS 1217500-86-1 [2-(BENZYLOXY)PYRIMIDIN-5-YL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9827060.gif)
