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CAS 18156-15-5 (3-Cyanopropyl)dimethylchlorosilane molecular structure lightbox
CAS RN: 18156-15-5

(3-Cyanopropyl)dimethylchlorosilane

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  • Product code: ICTC1207
  • Purity/Analytical Methods: >95.0%(GC)
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18156-15-5 / 4-[chloro(dimethyl)silyl]butanenitrile

Standard CAS: 18156-15-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18156-15-5
Multi CAS
No
Molecular Formula
C6H12ClNSi
Molecular Weight
161.700000
Exact Mass
161.042754
SMILES
C[Si](C)(CCCC#N)Cl
InChI
InChI=1S/C6H12ClNSi/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3
InChIKey
GPIARXZSVWTOMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
42.99
TPSA
23.79

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-1.77

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)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (78.4%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (84.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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