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CAS 145551-16-2 5′,5′-Dinitro-3′,3′-diiodo-3,4,5,6-trtrabromophenol-sulfonephthalein molecular structure lightbox
CAS RN: 145551-16-2

5′,5′-Dinitro-3′,3′-diiodo-3,4,5,6-trtrabromophenol-sulfonephthalein

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260228 50mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250109 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-056868
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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 145551-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

145551-16-2 / 2-iodo-6-nitro-4-[4,5,6,7-tetrabromo-3-(4-hydroxy-3-iodo-5-nitrophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

Standard CAS: 145551-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145551-16-2
Multi CAS
No
Molecular Formula
C19H6Br4I2N2O9S
Molecular Weight
1011.800000
Exact Mass
1011.457600
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)I)O)[N+](=O)[O-]
InChI
InChI=1S/C19H6Br4I2N2O9S/c20-12-11-18(15(23)14(22)13(12)21)37(34,35)36-19(11,5-1-7(24)16(28)9(3-5)26(30)31)6-2-8(25)17(29)10(4-6)27(32)33/h1-4,28-29H
InChIKey
NMHYCKTXIQQVPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
2
Molar refractivity
160.35
TPSA
170.11

LogP / Solubility

WLOGP
7.18
MLOGP
6.42
XLogP3
8.1
Consensus LogP
7.23
Log S (ESOL)
-10.73
Class (ESOL)
Insoluble
Log S (Ali)
-13.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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