CAS 10347-54-3 1,4-bis(isocyanatomethyl)cyclohexane molecular structure

lightbox

CAS RN: 10347-54-3

1,4-bis(isocyanatomethyl)cyclohexane

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20251229	100mg	Out of stock	15 business days	Inquiry

Product code: starshine_CAS10347-54-3
Purity/Analytical Methods: >99.0%

GET A QUOTE

10347-54-3 / 1,4-bis(isocyanatomethyl)cyclohexane

1,4-BIS(ISOCYANATOMETHYL)CYCLOHEXANE | EINECS 233-757-2 | 1,4-Bis(aminomethyl)cyclohexane diisocyanate

Standard CAS: 10347-54-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10347-54-3

Multi CAS

Molecular Formula

C10H14N2O2

Molecular Weight

194.230000

Exact Mass

194.105528

SMILES

C1CC(CCC1CN=C=O)CN=C=O

InChI

InChI=1S/C10H14N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h9-10H,1-6H2

InChIKey

ROHUXHMNZLHBSF-UHFFFAOYSA-N

Synonyms

1,4-BIS(ISOCYANATOMETHYL)CYCLOHEXANE EINECS 233-757-2 1,4-Bis(aminomethyl)cyclohexane diisocyanate 1,4-Cyclohexane bis(methylisocyanate) Cyclohexane, 1,4-bis(isocyanatomethyl)-

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.8

Rotatable bonds

H-bond acceptors

Molar refractivity

51.43

TPSA

58.86

LogP / Solubility

WLOGP

1.46

MLOGP

1.29

XLogP3

3.5

Consensus LogP

2.08

Log S (ESOL)

-1.7

Class (ESOL)

Soluble

Log S (Ali)

-2.21

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.62

Class (SILICOS-IT)

Moderately 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)

-2.87

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Acute Toxic Irritant Health Hazard Corrosive

Signal

Danger

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H304 (58.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H312 (41.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (41.5%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statement Codes

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P331, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501