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CAS 1002752-53-5 (S)-4-benzyl-3-((S)-2-(3-broMophenyl)-3-(4-chlorophenyl)propanoyl)oxazolidin-2-one molecular structure lightbox
CAS RN: 1002752-53-5

(S)-4-benzyl-3-((S)-2-(3-broMophenyl)-3-(4-chlorophenyl)propanoyl)oxazolidin-2-one

  • Product code: SSC-000717
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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: 0.25g
  • 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 1002752-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1002752-53-5 / (4S)-4-benzyl-3-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one

(S)-4-benzyl-3-((S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoyl)oxazolidin-2-one | (4S)-4-BENZYL-3-[(2S)-2-(3-BROMOPHENYL)-3-(4-CHLOROPHENYL)PROPANOYL]-1,3-OXAZOLIDIN-2-ONE | MFCD18642838

Standard CAS: 1002752-53-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1002752-53-5
Multi CAS
Yes
Molecular Formula
C25H21BrClNO3
Molecular Weight
498.800000
Exact Mass
497.039330
SMILES
C1[C@@H](N(C(=O)O1)C(=O)[C@@H](CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C25H21BrClNO3/c26-20-8-4-7-19(15-20)23(14-18-9-11-21(27)12-10-18)24(29)28-22(16-31-25(28)30)13-17-5-2-1-3-6-17/h1-12,15,22-23H,13-14,16H2/t22-,23-/m0/s1
InChIKey
VSHHMWPXQIHNMM-GOTSBHOMSA-N
Synonyms
(S)-4-benzyl-3-((S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoyl)oxazolidin-2-one (4S)-4-BENZYL-3-[(2S)-2-(3-BROMOPHENYL)-3-(4-CHLOROPHENYL)PROPANOYL]-1,3-OXAZOLIDIN-2-ONE MFCD18642838 (S)-4-Benzyl-3-[(S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoyl]oxazolidin-2-one C25H21BrClNO3

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
124.17
TPSA
46.61

LogP / Solubility

WLOGP
6.02
MLOGP
5.33
XLogP3
6.6
Consensus LogP
5.98
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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