CAS RN: 175982-76-0
2H-Pyran-4-carboxaldehyde, tetrahydro-4-methoxy- (9CI)
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS175982-76-0
- Purity/Analytical Methods: >99.0%
175982-76-0 / 4-methoxyoxane-4-carbaldehyde
Basic Information
CAS
175982-76-0
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
COC1(CCOCC1)C=O
InChI
InChI=1S/C7H12O3/c1-9-7(6-8)2-4-10-5-3-7/h6H,2-5H2,1H3
InChIKey
CAHJOULIZJAHEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
35.86
TPSA
35.53
LogP / Solubility
WLOGP
0.38
MLOGP
0.33
XLogP3
-0.2
Consensus LogP
0.17
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
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)
-3.33
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
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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