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CAS 120550-35-8 Biotin Pentafluorophenyl Ester molecular structure lightbox
CAS RN: 120550-35-8

Biotin Pentafluorophenyl Ester

Product Availability

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251201 100mg In stock Inquiry
Batchno.20250718 1g In stock Inquiry
Batchno.20250718 250mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250902 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260525 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250310 250mg In stock Shanghai Inquiry
Batchno.20250505 5g In stock Shanghai Inquiry
  • Product code: SSC-021564
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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, 0.25g, 1g, 5g
  • 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 120550-35-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

120550-35-8 / (2,3,4,5,6-pentafluorophenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

DTXSID80455998 | Pentafluorophenyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | Pentafluorophenyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoate

Standard CAS: 120550-35-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120550-35-8
Multi CAS
Yes
Molecular Formula
C16H15F5N2O3S
Molecular Weight
410.400000
Exact Mass
410.072354
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)NC(=O)N2
InChI
InChI=1S/C16H15F5N2O3S/c17-9-10(18)12(20)15(13(21)11(9)19)26-8(24)4-2-1-3-7-14-6(5-27-7)22-16(25)23-14/h6-7,14H,1-5H2,(H2,22,23,25)/t6-,7-,14-/m0/s1
InChIKey
DKTMDBQDSYQUEV-LEJLMFORSA-N
Synonyms
DTXSID80455998 Pentafluorophenyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate Pentafluorophenyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoate RefChem:1094468 DTXCID10406817

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.82
TPSA
67.43

LogP / Solubility

WLOGP
3.01
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
Log Kp (skin permeation)
-3.08

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
4

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