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CAS 193276-49-2 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 3,10-dibroMo-8-chloro-6,11-dihydro-11-(4-piperidinyl)-, (11R)- molecular structure lightbox
CAS RN: 193276-49-2

5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 3,10-dibroMo-8-chloro-6,11-dihydro-11-(4-piperidinyl)-, (11R)-

  • Product code: SSC-090681
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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
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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 193276-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

193276-49-2 / 6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Standard CAS: 193276-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193276-49-2
Multi CAS
No
Molecular Formula
C19H19Br2ClN2
Molecular Weight
470.600000
Exact Mass
469.958300
SMILES
C1CNCCC1C2C3=C(CCC4=C2N=CC(=C4)Br)C=C(C=C3Br)Cl
InChI
InChI=1S/C19H19Br2ClN2/c20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h7-11,18,23H,1-6H2
InChIKey
OIPRWQHOCYCEBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
105.93
TPSA
24.92

LogP / Solubility

WLOGP
5.49
MLOGP
4.86
XLogP3
5.2
Consensus LogP
5.18
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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