[email protected]
CAS 1557138-33-6 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-trifluoromethyl-1H-indole molecular structure lightbox
CAS RN: 1557138-33-6

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-trifluoromethyl-1H-indole

  • Product code: SSC-064956
GET A QUOTE
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
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1557138-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1557138-33-6 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole

Standard CAS: 1557138-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1557138-33-6
Multi CAS
No
Molecular Formula
C15H17BF3NO2
Molecular Weight
311.110000
Exact Mass
311.130443
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-9-5-6-10(15(17,18)19)8-11(9)20-12/h5-8,20H,1-4H3
InChIKey
AIDAEVJGIFTDHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.02
TPSA
34.25

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.49
Consensus LogP
3.35
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us