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CAS 18473-19-3 1,4-bis((prop-2-yn-1-yloxy)methyl)benzene molecular structure lightbox
CAS RN: 18473-19-3

1,4-bis((prop-2-yn-1-yloxy)methyl)benzene

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Batchno.20250606 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18473-19-3
  • Purity/Analytical Methods: >99.0%
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18473-19-3 / 1,4-bis(prop-2-ynoxymethyl)benzene

Standard CAS: 18473-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18473-19-3
Multi CAS
No
Molecular Formula
C14H14O2
Molecular Weight
214.260000
Exact Mass
214.099380
SMILES
C#CCOCC1=CC=C(C=C1)COCC#C
InChI
InChI=1S/C14H14O2/c1-3-9-15-11-13-5-7-14(8-6-13)12-16-10-4-2/h1-2,5-8H,9-12H2
InChIKey
VEYMNVPOTNORQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
63.42
TPSA
18.46

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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