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CAS 110-87-2 3,4-Dihydro-2H-pyran molecular structure lightbox
CAS RN: 110-87-2

3,4-Dihydro-2H-pyran

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  • Product code: ICTD0555
  • Purity/Analytical Methods: >97.0%(GC)
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110-87-2 / 3,4-dihydro-2H-pyran

3,4-Dihydro-2H-pyran | DIHYDROPYRAN | 3,4-Dihydropyran

Standard CAS: 110-87-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
110-87-2
Multi CAS
Yes
Molecular Formula
C5H8O
Molecular Weight
84.120000
Exact Mass
84.057515
SMILES
C1CC=COC1
InChI
InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2
InChIKey
BUDQDWGNQVEFAC-UHFFFAOYSA-N
Synonyms
3,4-Dihydro-2H-pyran DIHYDROPYRAN 3,4-Dihydropyran 2,3-Dihydro-4H-pyran 2H-3,4-Dihydropyran

Physical Properties

Physical Description
Dihydro-2h-pyran appears as a clear colorless liquid with an ethereal odor. Less dense than water. Vapors heavier than air. Liquid Clear colorless liquid with an ethereal odor; [CAMEO] Unpleasant odor
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.6
H-bond acceptors
1
Molar refractivity
24.33
TPSA
9.23

LogP / Solubility

WLOGP
1.31
MLOGP
1.14
XLogP3
0.7
Consensus LogP
1.05
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger Warning
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H315 (79.4%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (62.2%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (79.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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