![CAS 163163-24-4 (-)-[3R,4S]-CHROMANOL 293B molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/163163-24-4.gif)
CAS RN: 163163-24-4
(-)-[3R,4S]-CHROMANOL 293B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS163163-24-4
- Purity/Analytical Methods: >99.0%
163163-24-4 / N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
Basic Information
CAS
163163-24-4
Multi CAS
No
Molecular Formula
C15H20N2O4S
Molecular Weight
324.400000
Exact Mass
324.114378
SMILES
CCS(=O)(=O)N(C)[C@@H]1[C@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O
InChI
InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1
InChIKey
HVSJHHXUORMCGK-UONOGXRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.84
TPSA
90.63
LogP / Solubility
WLOGP
1.41
MLOGP
1.26
XLogP3
0.9
Consensus LogP
1.19
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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