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CAS 128781-80-6 BOC-3,5-DIIODO-TYR-OME molecular structure lightbox
CAS RN: 128781-80-6

BOC-3,5-DIIODO-TYR-OME

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250219 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250602 1g / 5g / 10g / 25g Out of stock 8-10 business days Inquiry
Batchno.20251031 25g In stock Shenzhen, Tianjin Inquiry
Batchno.20250109 5g Out of stock Inquiry
  • Product code: SSC-035960
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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: 5g
  • Available purity: ＞97%
  • 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 128781-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

128781-80-6 / methyl (2R)-2-(3,5-diiodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Standard CAS: 128781-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128781-80-6
Multi CAS
No
Molecular Formula
C15H19I2NO5
Molecular Weight
547.120000
Exact Mass
546.935270
SMILES
CC(C)(C)OC(=O)N[C@H](C1=CC(=C(C(=C1)I)OC)I)C(=O)OC
InChI
InChI=1S/C15H19I2NO5/c1-15(2,3)23-14(21)18-11(13(20)22-4)7-8-5-9(16)12(19)10(17)6-8/h5-6,11,19H,7H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKey
LYSAEUWOAILRMR-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.55
TPSA
73.86

LogP / Solubility

WLOGP
3.64
MLOGP
3.25
XLogP3
3.8
Consensus LogP
3.56
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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