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CAS 1059630-08-8 ethyl(4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate molecular structure lightbox
CAS RN: 1059630-08-8

ethyl(4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250112 100mg In stock Shanghai Inquiry
Batchno.20260507 1g In stock Shanghai Inquiry
Batchno.20260516 250mg In stock Shanghai Inquiry
Batchno.20260107 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20250426 5g In stock Shanghai, Wuhan Inquiry
  • Product code: SSC-007598
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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: 5g
  • Available purity: ＞97%
  • 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 1059630-08-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1059630-08-8 / ethyl (4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

ethyl (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-2-carboxylate | Ethyl (4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate | Ethyl (4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido(4,3-b)indole-2-carboxylate

Standard CAS: 1059630-08-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1059630-08-8
Multi CAS
Yes
Molecular Formula
C14H17BrN2O2
Molecular Weight
325.200000
Exact Mass
324.047340
SMILES
CCOC(=O)N1CC[C@H]2[C@@H](C1)C3=C(N2)C(=CC=C3)Br
InChI
InChI=1S/C14H17BrN2O2/c1-2-19-14(18)17-7-6-12-10(8-17)9-4-3-5-11(15)13(9)16-12/h3-5,10,12,16H,2,6-8H2,1H3/t10-,12-/m0/s1
InChIKey
YKRFDXKYULKKPS-JQWIXIFHSA-N
Synonyms
ethyl (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-2-carboxylate Ethyl (4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indole-2-carboxylate Ethyl (4aS,9bR)-6-bromo-1,3,4,4a,5,9b-hexahydro-2H-pyrido(4,3-b)indole-2-carboxylate ethyl (4aS,9bR)-6-bromo-1H,2H,3H,4H,4aH,5H,9bH-pyrido(4,3-b)indole-2-carboxylate RefChem:593118

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.51
TPSA
41.57

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
2.9
Consensus LogP
2.97
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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