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CAS 131180-90-0 (S)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole, 99% (S)-Phenyl oxazaborolidine molecular structure lightbox
CAS RN: 131180-90-0

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

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250329 1g Out of stock Inquiry
Batchno.20260219 5g Out of stock Inquiry
  • Product code: starshine_CAS131180-90-0
  • Purity/Analytical Methods: >99.0%
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131180-90-0 / (3aS)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

Standard CAS: 131180-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131180-90-0
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-/m0/s1
InChIKey
GXAMQZFEKIDKAP-QFIPXVFZSA-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

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