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CAS 127408-31-5 N-[(3S,4R)-6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL]-N-HYDROXYACETAMIDE molecular structure lightbox
CAS RN: 127408-31-5

N-[(3S,4R)-6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL]-N-HYDROXYACETAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 1mg / 2mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS127408-31-5
  • Purity/Analytical Methods: >99.0%
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127408-31-5 / N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide

Standard CAS: 127408-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127408-31-5
Multi CAS
No
Molecular Formula
C14H16N2O4
Molecular Weight
276.290000
Exact Mass
276.111007
SMILES
CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)O
InChI
InChI=1S/C14H16N2O4/c1-8(17)16(19)12-10-6-9(7-15)4-5-11(10)20-14(2,3)13(12)18/h4-6,12-13,18-19H,1-3H3/t12-,13+/m1/s1
InChIKey
IWTCFIIOUXJOOV-OLZOCXBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.92
TPSA
93.79

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
0.8
Consensus LogP
1.13
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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