[email protected]
CAS 108061-47-8 7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole molecular structure lightbox
CAS RN: 108061-47-8

7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

  • Product code: SSC-009339
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: 0.25g
  • 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 108061-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

108061-47-8 / 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

7-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline | RefChem:310366 | 7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Standard CAS: 108061-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108061-47-8
Multi CAS
No
Molecular Formula
C11H11BrN2
Molecular Weight
251.120000
Exact Mass
250.010560
SMILES
C1CNCC2=C1C3=C(N2)C=C(C=C3)Br
InChI
InChI=1S/C11H11BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2
InChIKey
XAHAQVIJZAMMLO-UHFFFAOYSA-N
Synonyms
7-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline RefChem:310366 7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole CHEMBL441891 7-BROMO-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.27
H-bond acceptors
1
H-bond donors
2
Molar refractivity
61.41
TPSA
27.82

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us