[email protected]
CAS 1036027-54-9 5-TRIFLUOROMETHYL-1H-PYRROLO[2,3-B]PYRIDINE molecular structure lightbox
CAS RN: 1036027-54-9

5-TRIFLUOROMETHYL-1H-PYRROLO[2,3-B]PYRIDINE

  • Product code: SSC-005167
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, 5g, 10g
  • Available purity: ＞97%
  • 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 1036027-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

1036027-54-9 / 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine | 5-Trifluoromethyl-1H-pyrrolo[2,3-b]pyridine | 5-Trifluoromethyl-1H-Pyrrolo(2,3-B)Pyridine

Standard CAS: 1036027-54-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1036027-54-9
Multi CAS
Yes
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
C1=CNC2=NC=C(C=C21)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-5-1-2-12-7(5)13-4-6/h1-4H,(H,12,13)
InChIKey
KHAGHXUTEFDDOD-UHFFFAOYSA-N
Synonyms
5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine 5-Trifluoromethyl-1H-pyrrolo[2,3-b]pyridine 5-Trifluoromethyl-1H-Pyrrolo(2,3-B)Pyridine 5-(Trifluoromethyl)-1H-pyrrolo(2,3-b)pyridine RefChem:537987

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.1
TPSA
28.68

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us