CAS RN: 158722-22-6
(4S,5R)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylic acid
- Product code: SSC-066960
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
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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
158722-22-6 / (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
Basic Information
CAS
158722-22-6
Multi CAS
No
Molecular Formula
C16H13NO3
Molecular Weight
267.280000
Exact Mass
267.089543
SMILES
C1=CC=C(C=C1)[C@H]2[C@@H](OC(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)/t13-,14+/m0/s1
InChIKey
BPBOFBFRBITMMR-UONOGXRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.67
TPSA
58.89
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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