![CAS 955396-11-9 1,2-Benzenediol, 4-[(1R)-2-chloro-1-hydroxyethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/955396-11-9.gif)
CAS RN: 955396-11-9
1,2-Benzenediol, 4-[(1R)-2-chloro-1-hydroxyethyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250820 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS955396-11-9
- Purity/Analytical Methods: >99.0%
955396-11-9 / 4-[(1R)-2-chloro-1-hydroxyethyl]benzene-1,2-diol
Basic Information
CAS
955396-11-9
Multi CAS
No
Molecular Formula
C8H9CLO3
Molecular Weight
188.610000
Exact Mass
188.024022
InChI
InChI=1S/C8H9ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4H2/t8-/m0/s1
InChIKey
BIIUYWULJRSPGG-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.45
TPSA
60.69
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
0.3
Consensus LogP
0.96
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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