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CAS 201998-61-0 Py-BODIPY-NHS ester molecular structure lightbox
CAS RN: 201998-61-0

Py-BODIPY-NHS ester

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250915 25mg In stock Shanghai Inquiry
Batchno.20251008 5mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-095196
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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: 0.1g
  • 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 201998-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

201998-61-0 / (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate

Standard CAS: 201998-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201998-61-0
Multi CAS
No
Molecular Formula
C20H17BF2N4O4
Molecular Weight
426.200000
Exact Mass
426.131092
SMILES
[B-]1(N2C(=CC=C2CCC(=O)ON3C(=O)CCC3=O)C=C4[N+]1=C(C=C4)C5=CC=CN5)(F)F
InChI
InChI=1S/C20H17BF2N4O4/c22-21(23)25-13(6-10-20(30)31-27-18(28)8-9-19(27)29)3-4-14(25)12-15-5-7-17(26(15)21)16-2-1-11-24-16/h1-5,7,11-12,24H,6,8-10H2
InChIKey
CRGDXALGAHKHRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.58
TPSA
87.41

LogP / Solubility

WLOGP
2
MLOGP
1.79
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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