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CAS 147597-66-8 (p-SCN-Bn)-NOTA molecular structure lightbox
CAS RN: 147597-66-8

(p-SCN-Bn)-NOTA

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 5mg Out of stock 15 business days Inquiry
  • Product code: SSC-058169
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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: 0.25g
  • 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 147597-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

147597-66-8 / 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid

Standard CAS: 147597-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147597-66-8
Multi CAS
No
Molecular Formula
C20H24N4O6S
Molecular Weight
448.500000
Exact Mass
448.141656
SMILES
C1CN(/C=C\N(C(CN1CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H26N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,17H,5-13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKey
ABEIJMWLNYUWMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
115.39
TPSA
133.98

LogP / Solubility

WLOGP
0.98
MLOGP
0.89
XLogP3
0.5
Consensus LogP
0.79
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-4.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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