CAS RN: 194857-84-6
2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH926977
194857-84-6 / 2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2-methylpropanedioic acid
Basic Information
CAS
194857-84-6
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
SMILES
CC1=CC(=CC(=C1CC(C)(C(=O)O)C(=O)O)C)O
InChI
InChI=1S/C13H16O5/c1-7-4-9(14)5-8(2)10(7)6-13(3,11(15)16)12(17)18/h4-5,14H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
XBBHRAUVVHAAGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.66
TPSA
94.83
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
2.2
Consensus LogP
1.82
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid diethyl ester
- CAS RN: 194857-83-5
- Product Code: LINH926958
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