CAS 2778-42-9 1,3-Bis(2-isocyanato-2-propyl)benzene molecular structure

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CAS RN: 2778-42-9

1,3-Bis(2-isocyanato-2-propyl)benzene

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7 package records7 with current stock2 grade groups

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20251204	100g	In stock	Shanghai, Shandong, Chongqing, Hebei	Inquiry
Batchno.20250518	2.5kg	In stock	Shandong, Guangdong	Inquiry
Batchno.20250311	25g	In stock	Shanghai, Shandong, Guangdong, Chongqing, Hebei	Inquiry
Batchno.20251225	500g	In stock	Shanghai, Shandong, Chongqing	Inquiry

Batch No.	Package	Availability	Inquiry
Batchno.20260601	100g	In stock	Inquiry
Batchno.20250305	25g	In stock	Inquiry
Batchno.20250512	500g	In stock	Inquiry

Product code: ICTB1442
Purity/Analytical Methods: >97.0%(GC)

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2778-42-9 / 1,3-bis(2-isocyanatopropan-2-yl)benzene

Standard CAS: 2778-42-9 Multi CAS: No

Basic Information Physical Properties Computed Properties

Basic Information

CAS

2778-42-9

Multi CAS

Molecular Formula

C14H16N2O2

Molecular Weight

244.290000

Exact Mass

244.121178

InChI

InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3

InChIKey

AZYRZNIYJDKRHO-UHFFFAOYSA-N

Physical Properties

Melting Point

-10 °C

Boiling Point

292 °C at 1013 hPa Boiling point = 106 °C at 0.9 mm Hg

Density

1.06 mg/L at 25 °C

Physical Description

Liquid Clear colorless liquid; [HSDB]

Appearance

Clear colorless mobile liquid at room temperature

State

Liquid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.43

Rotatable bonds

H-bond acceptors

Molar refractivity

68.74

TPSA

58.86

LogP / Solubility

WLOGP

2.83

MLOGP

2.49

XLogP3

4.6

Consensus LogP

3.31

Log S (ESOL)

-3.12

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.61

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.08

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.2

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

1,3-Bis(2-isocyanato-2-propyl)benzene

Product Availability

2778-42-9 / 1,3-bis(2-isocyanatopropan-2-yl)benzene

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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