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CAS 118918-76-6 (3S,7AR)-3-PHENYL-TETRAHYDRO-PYRROLO[1,2-C]OXAZOL-5-ONE molecular structure lightbox
CAS RN: 118918-76-6

(3S,7AR)-3-PHENYL-TETRAHYDRO-PYRROLO[1,2-C]OXAZOL-5-ONE

  • Product code: SSC-019145
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118918-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

118918-76-6 / (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one | 3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-5-one | NSC699460

Standard CAS: 118918-76-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118918-76-6
Multi CAS
Yes
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
SMILES
C1CC(=O)N2[C@H]1CO[C@H]2C3=CC=CC=C3
InChI
InChI=1S/C12H13NO2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-,12+/m1/s1
InChIKey
OURKKNDNLSPPQY-PWSUYJOCSA-N
Synonyms
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one 3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-5-one NSC699460 SCHEMBL7154136 (3R,7aS)-3-Phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-5-one

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55
TPSA
29.54

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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