CAS RN: 1485506-79-3
N-(2,3-dihydroxypropyl)-4-hydroxybenzamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260221 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINN905506
1485506-79-3 / N-(2,3-dihydroxypropyl)-4-hydroxybenzamide
Basic Information
CAS
1485506-79-3
Multi CAS
No
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
SMILES
C1=CC(=CC=C1C(=O)NCC(CO)O)O
InChI
InChI=1S/C10H13NO4/c12-6-9(14)5-11-10(15)7-1-3-8(13)4-2-7/h1-4,9,12-14H,5-6H2,(H,11,15)
InChIKey
YIWYRHWAMSXNRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
53.53
TPSA
89.79
LogP / Solubility
WLOGP
-0.52
MLOGP
-0.46
XLogP3
-0.5
Consensus LogP
-0.49
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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