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CAS 144101-98-4 1,4-Dioxane-2-carboxylicacid,2-methyl-(9CI) molecular structure lightbox
CAS RN: 144101-98-4

1,4-Dioxane-2-carboxylicacid,2-methyl-(9CI)

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Batchno.20250622 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS144101-98-4
  • Purity/Analytical Methods: >99.0%
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144101-98-4 / 2-methyl-1,4-dioxane-2-carboxylic acid

Standard CAS: 144101-98-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144101-98-4
Multi CAS
No
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
CC1(COCCO1)C(=O)O
InChI
InChI=1S/C6H10O4/c1-6(5(7)8)4-9-2-3-10-6/h2-4H2,1H3,(H,7,8)
InChIKey
XONZAOSWJPPQKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.81
TPSA
55.76

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.12
XLogP3
-0.5
Consensus LogP
-0.25
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
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)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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