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

1,4-bis(isocyanatomethyl)cyclohexane

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Batchno.20251229 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10347-54-3
  • Purity/Analytical Methods: >99.0%
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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
No
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
14
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
4
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
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

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

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

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