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CAS 13417-49-7 5,6-dihydro-2H-pyran-3-carbaldehyde molecular structure lightbox
CAS RN: 13417-49-7

5,6-dihydro-2H-pyran-3-carbaldehyde

  • Product code: SSC-041556
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13417-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Beijing Inquiry

13417-49-7 / 3,6-dihydro-2H-pyran-5-carbaldehyde

Standard CAS: 13417-49-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13417-49-7
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
C1COCC(=C1)C=O
InChI
InChI=1S/C6H8O2/c7-4-6-2-1-3-8-5-6/h2,4H,1,3,5H2
InChIKey
RKXCKEHBMLDWET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
29.58
TPSA
26.3

LogP / Solubility

WLOGP
0.53
MLOGP
0.46
Consensus LogP
0.33
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.03

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
H227 (50%): Combustible liquid [Warning Flammable liquids] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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