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CAS 282097-63-6 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetamide, 2-[(4-isothiocyanatophenyl)methyl]- molecular structure lightbox
CAS RN: 282097-63-6

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetamide, 2-[(4-isothiocyanatophenyl)methyl]-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-129031
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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 282097-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

282097-63-6 / 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

Standard CAS: 282097-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
282097-63-6
Multi CAS
No
Molecular Formula
C24H37N9O4S
Molecular Weight
547.700000
Exact Mass
547.268922
InChI
InChI=1S/C24H37N9O4S/c25-21(34)13-30-5-6-31(14-22(26)35)9-10-33(16-24(28)37)20(12-32(8-7-30)15-23(27)36)11-18-1-3-19(4-2-18)29-17-38/h1-4,20H,5-16H2,(H2,25,34)(H2,26,35)(H2,27,36)(H2,28,37)
InChIKey
LZBLLVHUXJXXNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
4
Molar refractivity
146.29
TPSA
197.68

LogP / Solubility

WLOGP
-2.51
MLOGP
-2.16
XLogP3
-0.6
Consensus LogP
-1.76
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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