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CAS 110-47-4 BETA-ISOPROPOXYPROPIONITRILE molecular structure lightbox
CAS RN: 110-47-4

BETA-ISOPROPOXYPROPIONITRILE

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Batchno.20250407 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110-47-4
  • Purity/Analytical Methods: >99.0%
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110-47-4 / 3-propan-2-yloxypropanenitrile

3-Isopropoxypropiononitrile | Propanenitrile, 3-(1-methylethoxy)- | NQ9G6S48X9

Standard CAS: 110-47-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110-47-4
Multi CAS
No
Molecular Formula
C6H11NO
Molecular Weight
113.160000
Exact Mass
113.084064
SMILES
CC(C)OCCC#N
InChI
InChI=1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
InChIKey
BMSYXLRQGIFLFO-UHFFFAOYSA-N
Synonyms
3-Isopropoxypropiononitrile Propanenitrile, 3-(1-methylethoxy)- NQ9G6S48X9 EINECS 203-771-3 AI3-17772

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.32
TPSA
33.02

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
0.6
Consensus LogP
1.03
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-2.47

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364

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