![CAS 1821806-18-1 (3R,4R)-4-{[(tert-butoxy)carbonyl]amino}oxolane-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1821806-18-1.gif)
CAS RN: 1821806-18-1
(3R,4R)-4-{[(tert-butoxy)carbonyl]amino}oxolane-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1821806-18-1
- Purity/Analytical Methods: >99.0%
1821806-18-1 / (3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
Basic Information
CAS
1821806-18-1
Multi CAS
No
Molecular Formula
C10H17NO5
Molecular Weight
231.250000
Exact Mass
231.110673
SMILES
CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1C(=O)O
InChI
InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-7-5-15-4-6(7)8(12)13/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-,7-/m0/s1
InChIKey
FUECAVZSGQIGRI-BQBZGAKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.1
TPSA
84.86
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.7
Consensus LogP
0.62
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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