CAS RN: 161891-81-2
(R)-3-((BENZYLOXY)CARBONYL)-2,2-DIMETHYLOXAZOLIDINE-4-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250819 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS161891-81-2
- Purity/Analytical Methods: >99.0%
161891-81-2 / (4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
Basic Information
CAS
161891-81-2
Multi CAS
No
Molecular Formula
C14H17NO5
Molecular Weight
279.290000
Exact Mass
279.110673
SMILES
CC1(N([C@@H](CO1)C(=O)O)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C14H17NO5/c1-14(2)15(11(9-20-14)12(16)17)13(18)19-8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKey
BDCQMEKOKHOPOQ-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.92
TPSA
76.07
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-3.11
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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