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CAS 127985-74-4 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-isothiocyanatophenyl)methyl]- molecular structure lightbox
CAS RN: 127985-74-4

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

Product Availability

Choose a grade to view its available package options.

7 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250710 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260523 10mg In stock Shanghai Inquiry
Batchno.20260529 250mg In stock Shanghai Inquiry
Batchno.20250205 25mg In stock Shanghai Inquiry
Batchno.20250426 50mg Out of stock Inquiry
Batchno.20250618 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251127 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-035347
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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 127985-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

127985-74-4 / 2-[4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Standard CAS: 127985-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127985-74-4
Multi CAS
No
Molecular Formula
C24H33N5O8S
Molecular Weight
551.600000
Exact Mass
551.204984
SMILES
C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O
InChI
InChI=1S/C24H33N5O8S/c30-21(31)13-26-5-6-27(14-22(32)33)9-10-29(16-24(36)37)20(12-28(8-7-26)15-23(34)35)11-18-1-3-19(4-2-18)25-17-38/h1-4,20H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKey
UDOPJKHABYSVIX-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
140.06
TPSA
174.52

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.05
XLogP3
-7.2
Consensus LogP
-2.45
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-6.16

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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