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CAS 112459-79-7 N-BUTYRYL-4-(S)-PHENYLMETHYL-2-OXAZOLIDINONE molecular structure lightbox
CAS RN: 112459-79-7

N-BUTYRYL-4-(S)-PHENYLMETHYL-2-OXAZOLIDINONE

  • Product code: SSC-012882
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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 112459-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

112459-79-7 / (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one

(S)-4-benzyl-3-butyryloxazolidin-2-one | N-Butyryl-4-(S)-phenylmethyl-2-oxazolidinone | (4S)-4-BENZYL-3-BUTANOYL-1,3-OXAZOLIDIN-2-ONE

Standard CAS: 112459-79-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112459-79-7
Multi CAS
Yes
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
SMILES
CCCC(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H17NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m0/s1
InChIKey
HEJIYTVOUUVHRY-LBPRGKRZSA-N
Synonyms
(S)-4-benzyl-3-butyryloxazolidin-2-one N-Butyryl-4-(S)-phenylmethyl-2-oxazolidinone (4S)-4-BENZYL-3-BUTANOYL-1,3-OXAZOLIDIN-2-ONE MFCD06411406 (4S)-4-benzyl-3-butanoyl-oxazolidin-2-one

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
67.04
TPSA
46.61

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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