CAS RN: 1190614-95-9
(4S)-3-hex-5-ynoyl-4-benzyl-1,3-oxazolidin-2-one
- Product code: SSC-019511
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1190614-95-9 / (4S)-4-benzyl-3-hex-5-ynoyl-1,3-oxazolidin-2-one
(4S)-4-benzyl-3-hex-5-ynoyl-1,3-oxazolidin-2-one | (S)-4-Benzyl-3-(hex-5-ynoyl)oxazolidin-2-one | SCHEMBL1025946
Basic Information
CAS
1190614-95-9
Multi CAS
No
Molecular Formula
C16H17NO3
Molecular Weight
271.310000
Exact Mass
271.120843
SMILES
C#CCCCC(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C16H17NO3/c1-2-3-5-10-15(18)17-14(12-20-16(17)19)11-13-8-6-4-7-9-13/h1,4,6-9,14H,3,5,10-12H2/t14-/m0/s1
InChIKey
YJLIFTWPIFVOFN-AWEZNQCLSA-N
Synonyms
(4S)-4-benzyl-3-hex-5-ynoyl-1,3-oxazolidin-2-one
(S)-4-Benzyl-3-(hex-5-ynoyl)oxazolidin-2-one
SCHEMBL1025946
YJLIFTWPIFVOFN-AWEZNQCLSA-N
MFCD10570119
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
74.81
TPSA
46.61
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.36
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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