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CAS 1263774-42-0 (3R,7aR)-3-(Trichloromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxaz ol-1-one molecular structure lightbox
CAS RN: 1263774-42-0

(3R,7aR)-3-(Trichloromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxaz ol-1-one

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Batchno.20251014 1g Out of stock Inquiry
  • Product code: starshine_CAS1263774-42-0
  • Purity/Analytical Methods: >99.0%
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1263774-42-0 / (7aR)-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one

Standard CAS: 1263774-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263774-42-0
Multi CAS
No
Molecular Formula
C7H8Cl3NO2
Molecular Weight
244.500000
Exact Mass
242.962062
SMILES
C1C[C@@H]2C(=O)OC(N2C1)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H8Cl3NO2/c8-7(9,10)6-11-3-1-2-4(11)5(12)13-6/h4,6H,1-3H2/t4-,6?/m1/s1
InChIKey
GWQBXRYSVSZLSL-NJXYFUOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.86
H-bond acceptors
3
Molar refractivity
49.9
TPSA
29.54

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
2.5
Consensus LogP
1.9
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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

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
2.5

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