CAS RN: 1086703-01-6
(S)-4-(4-Hydroxy-Phenyl)-5-Oxo-Oxazolidine-3-Carboxylic Acid Tert-Butyl Ester
- Product code: SSC-009980
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 | Beijing | Inquiry |
1086703-01-6 / tert-butyl (4S)-4-(4-hydroxyphenyl)-5-oxo-1,3-oxazolidine-3-carboxylate
(S)-4-(4-HYDROXY-PHENYL)-5-OXO-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER | MFCD30185070 | tert-butyl (4S)-4-(4-hydroxyphenyl)-5-oxo-1,3-oxazolidine-3-carboxylate
Basic Information
CAS
1086703-01-6
Multi CAS
Yes
Molecular Formula
C14H17NO5
Molecular Weight
279.290000
Exact Mass
279.110673
SMILES
CC(C)(C)OC(=O)N1COC(=O)[C@@H]1C2=CC=C(C=C2)O
InChI
InChI=1S/C14H17NO5/c1-14(2,3)20-13(18)15-8-19-12(17)11(15)9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3/t11-/m0/s1
InChIKey
XESHSBTYZIUPPF-NSHDSACASA-N
Synonyms
(S)-4-(4-HYDROXY-PHENYL)-5-OXO-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER
MFCD30185070
tert-butyl (4S)-4-(4-hydroxyphenyl)-5-oxo-1,3-oxazolidine-3-carboxylate
(S)-tert-Butyl 4-(4-hydroxyphenyl)-5-oxooxazolidine-3-carboxylate
SCHEMBL15723425
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.88
TPSA
76.07
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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