CAS RN: 88572-21-8
2H-Pyran-4-carboxylicacid,tetrahydro-2-methyl-(9CI)
- Product code: SSC-199684
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: 0.1g, 0.25g, 1g
- Available purity: >98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
88572-21-8 / 2-methyloxane-4-carboxylic acid
Basic Information
CAS
88572-21-8
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
InChI
InChI=1S/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
YKGYMBGOLZPBOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.77
TPSA
46.53
LogP / Solubility
WLOGP
0.89
MLOGP
0.77
XLogP3
0.5
Consensus LogP
0.72
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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