CAS RN: 15186-48-8

(R)-(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde

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  • Product code: starshine_CAS15186-48-8
  • Purity/Analytical Methods: >99.0%
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15186-48-8 / (4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

Standard CAS: 15186-48-8 Multi CAS: No

Basic Information

CAS
15186-48-8
Multi CAS
No
Molecular Formula
C6H10O3
Molecular Weight
130.140000
Exact Mass
130.062994
SMILES
CC1(OC[C@@H](O1)C=O)C
InChI
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m0/s1
InChIKey
YSGPYVWACGYQDJ-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
30.97
TPSA
35.53

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
Consensus LogP
0.21
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
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)
-3.27

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (50%): Combustible liquid [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, 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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