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CAS 845533-86-0 Bedaquiline (fuMarate) molecular structure lightbox
CAS RN: 845533-86-0

Bedaquiline (fuMarate)

Product Availability

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9 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250602 100mg In stock Shanghai Inquiry
Batchno.20251120 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20250303 1g In stock Shanghai Inquiry
Batchno.20260404 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20250912 250mg In stock Shanghai Inquiry
Batchno.20260506 50mg In stock Shanghai Inquiry
Batchno.20250228 5g In stock Shanghai Inquiry
Batchno.20250923 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250604 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-192079
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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 845533-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

845533-86-0 / (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(E)-but-2-enedioic acid

Standard CAS: 845533-86-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
845533-86-0
Multi CAS
Yes
Molecular Formula
BC36H35O6Rn2
Molecular Weight
671.600000
Exact Mass
670.167850
InChI
InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1
InChIKey
ZLVSPMRFRHMMOY-WWCCMVHESA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
179.71
TPSA
120.19

LogP / Solubility

WLOGP
6.84
MLOGP
6.08
XLogP3
6.84
Consensus LogP
6.59
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-10.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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