![CAS 1563017-36-6 Benzaldehyde, 3-chloro-4-[(2R)-2,3-dihydroxypropoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1563017-36-6.gif)
CAS RN: 1563017-36-6
Benzaldehyde, 3-chloro-4-[(2R)-2,3-dihydroxypropoxy]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1563017-36-6
- Purity/Analytical Methods: >99.0%
1563017-36-6 / 3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzaldehyde
Basic Information
CAS
1563017-36-6
Multi CAS
No
Molecular Formula
C10H11ClO4
Molecular Weight
230.640000
Exact Mass
230.034587
SMILES
C1=CC(=C(C=C1C=O)Cl)OC[C@@H](CO)O
InChI
InChI=1S/C10H11ClO4/c11-9-3-7(4-12)1-2-10(9)15-6-8(14)5-13/h1-4,8,13-14H,5-6H2/t8-/m1/s1
InChIKey
LGBCRCZEDRZSDA-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.43
TPSA
66.76
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.7
Consensus LogP
0.79
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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