![CAS 129145-37-5 1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, 1-butyltetrahydro-3,3-diphenyl-, (S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129145-37-5.gif)
CAS RN: 129145-37-5
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, 1-butyltetrahydro-3,3-diphenyl-, (S)-
- Product code: SSC-036308
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
129145-37-5 / (3aS)-1-butyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Basic Information
CAS
129145-37-5
Multi CAS
No
Molecular Formula
C21H26BNO
Molecular Weight
319.200000
Exact Mass
319.210745
SMILES
B1(N2CCC[C@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)CCCC
InChI
InChI=1S/C21H26BNO/c1-2-3-16-22-23-17-10-15-20(23)21(24-22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3/t20-/m0/s1
InChIKey
FUVQOWKGWXFWHP-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
99.95
TPSA
12.47
LogP / Solubility
WLOGP
4.71
MLOGP
4.16
XLogP3
4.71
Consensus LogP
4.53
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble
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)
-1.32
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
3.5
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