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CAS 145238-45-5 (R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole, 99% (R)-Phenyl oxazaborolidine molecular structure lightbox
CAS RN: 145238-45-5

(R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole, 99% (R)-Phenyl oxazaborolidine

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  • Product code: starshine_CAS145238-45-5
  • Purity/Analytical Methods: >99.0%
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145238-45-5 / (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

Standard CAS: 145238-45-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145238-45-5
Multi CAS
No
Molecular Formula
C23H22BNO
Molecular Weight
339.200000
Exact Mass
339.179445
SMILES
B1(N2CCC[C@@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H22BNO/c1-4-11-19(12-5-1)23(20-13-6-2-7-14-20)22-17-10-18-25(22)24(26-23)21-15-8-3-9-16-21/h1-9,11-16,22H,10,17-18H2/t22-/m1/s1
InChIKey
GXAMQZFEKIDKAP-JOCHJYFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
106.31
TPSA
12.47

LogP / Solubility

WLOGP
3.82
MLOGP
3.38
XLogP3
3.82
Consensus LogP
3.67
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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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