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CAS 90200-35-4 4-(carboxymethyl)oxane-4-carboxylicacid molecular structure lightbox
CAS RN: 90200-35-4

4-(carboxymethyl)oxane-4-carboxylicacid

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90200-35-4 / 4-(carboxymethyl)oxane-4-carboxylic acid

4-(carboxymethyl)oxane-4-carboxylic acid | RefChem:515488 | 999-850-1

Standard CAS: 90200-35-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
90200-35-4
Multi CAS
No
Molecular Formula
C8H12O5
Molecular Weight
188.180000
Exact Mass
188.068473
SMILES
C1COCCC1(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H12O5/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey
LYIVWMHCWUWESC-UHFFFAOYSA-N
Synonyms
4-(carboxymethyl)oxane-4-carboxylic acid RefChem:515488 999-850-1 MFCD12405823 4-(Carboxymethyl)tetrahydro-2H-pyran-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.37
TPSA
83.83

LogP / Solubility

WLOGP
0.34
MLOGP
0.3
XLogP3
-0.6
Consensus LogP
0.01
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

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)
Irritant
Signal
Warning
GHS Hazard Statements
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
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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