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CAS 3173-72-6 1,5-Diisocyanatonaphthalene molecular structure lightbox
CAS RN: 3173-72-6

1,5-Diisocyanatonaphthalene

  • Product code: SSC-137144
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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: 25g
  • Available purity: ≥98%
  • 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 3173-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

3173-72-6 / 1,5-diisocyanatonaphthalene

Standard CAS: 3173-72-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3173-72-6
Multi CAS
Yes
Molecular Formula
C12H6N2O2
Molecular Weight
210.190000
Exact Mass
210.042927
InChI
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
InChIKey
SBJCUZQNHOLYMD-UHFFFAOYSA-N

Physical Properties

Melting Point
261 °F (NIOSH, 2024) 130 °C 261 °F
Boiling Point
505 °F at 760 mmHg (NIOSH, 2024) at 0.7kPa: 167 °C 505 °F
Density
Relative density (water = 1): 1.42
Physical Description
1,5-naphthalene diisocyanate is a white to light-yellow crystalline flakes. (NIOSH, 2024) Other Solid White to light-yellow, crystalline flakes; [NIOSH] WHITE-TO-LIGHT-YELLOW CRYSTALS. White to light-yellow, crystalline flakes.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.51
TPSA
58.86

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
4.8
Consensus LogP
3.34
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

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
1.5

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