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CAS 190788-62-6 QUINOLINE-8-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 190788-62-6

QUINOLINE-8-BORONIC ACID, PINACOL ESTER

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  • Product code: starshine_CAS190788-62-6
  • Purity/Analytical Methods: >99.0%
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190788-62-6 / 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

Standard CAS: 190788-62-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190788-62-6
Multi CAS
No
Molecular Formula
C15H18BNO2
Molecular Weight
255.120000
Exact Mass
255.143059
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)C=CC=N3
InChI
InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)12-9-5-7-11-8-6-10-17-13(11)12/h5-10H,1-4H3
InChIKey
RNTGVJBKPQOGPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
77.46
TPSA
31.35

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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