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CAS 5331-87-3 3,3′-Dichloro-4,4′-diisocyanatobiphenyl molecular structure lightbox
CAS RN: 5331-87-3

3,3′-Dichloro-4,4′-diisocyanatobiphenyl

  • Product code: SSC-160580
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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: ≥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 5331-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

5331-87-3 / 2-chloro-4-(3-chloro-4-isocyanatophenyl)-1-isocyanatobenzene

Standard CAS: 5331-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5331-87-3
Multi CAS
Yes
Molecular Formula
C14H6CL2N2O2
Molecular Weight
305.100000
Exact Mass
303.980633
InChI
InChI=1S/C14H6Cl2N2O2/c15-11-5-9(1-3-13(11)17-7-19)10-2-4-14(18-8-20)12(16)6-10/h1-6H
InChIKey
JITXMLLVGWGFGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.46
TPSA
58.86

LogP / Solubility

WLOGP
4.6
MLOGP
4.06
XLogP3
6.4
Consensus LogP
5.02
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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