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CAS 6836-97-1 3-PHENYL-2-PYROLLIDINONE molecular structure lightbox
CAS RN: 6836-97-1

3-PHENYL-2-PYROLLIDINONE

  • Product code: SSC-178115
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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 6836-97-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

6836-97-1 / 3-phenylpyrrolidin-2-one

Standard CAS: 6836-97-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6836-97-1
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
InChI
InChI=1S/C10H11NO/c12-10-9(6-7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChIKey
BNWOFLCLCRHUTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.81
TPSA
29.1

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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