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CAS 3634-83-1 m-Xylylene Diisocyanate molecular structure lightbox
CAS RN: 3634-83-1

m-Xylylene Diisocyanate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250805 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTX0022
  • Purity/Analytical Methods: >98.0%(GC)
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3634-83-1 / 1,3-bis(isocyanatomethyl)benzene

Standard CAS: 3634-83-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3634-83-1
Multi CAS
Yes
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
InChI
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
InChIKey
RTTZISZSHSCFRH-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
50.09
TPSA
58.86

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
3.4
Consensus LogP
1.98
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

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

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