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CAS 1246999-33-6 5,8,11-Trioxa-2-azatridecanoic acid, 13-[[(4-methylphenyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1246999-33-6

5,8,11-Trioxa-2-azatridecanoic acid, 13-[[(4-methylphenyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250703 100mg In stock Inquiry
Batchno.20251001 1g In stock Inquiry
Batchno.20250307 250mg In stock Inquiry
Batchno.20251103 5g In stock Inquiry
  • Product code: SSC-028813
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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 1246999-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1246999-33-6 / 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

Standard CAS: 1246999-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246999-33-6
Multi CAS
No
Molecular Formula
C20H33NO8S
Molecular Weight
447.500000
Exact Mass
447.192688
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C20H33NO8S/c1-17-5-7-18(8-6-17)30(23,24)28-16-15-27-14-13-26-12-11-25-10-9-21-19(22)29-20(2,3)4/h5-8H,9-16H2,1-4H3,(H,21,22)
InChIKey
NWLAEQSWDZYPBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
1
Molar refractivity
111.01
TPSA
109.39

LogP / Solubility

WLOGP
2.27
MLOGP
2.03
XLogP3
1.8
Consensus LogP
2.03
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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