![CAS 1310680-20-6 1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-3,3-dimethylpyrrolidine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1310680-20-6.gif)
CAS RN: 1310680-20-6
1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-3,3-dimethylpyrrolidine-2-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250824 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1310680-20-6
- Purity/Analytical Methods: >99.0%
1310680-20-6 / 1-(9H-fluoren-9-ylmethoxycarbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid
Basic Information
CAS
1310680-20-6
Multi CAS
No
Molecular Formula
C22H23NO4
Molecular Weight
365.400000
Exact Mass
365.162708
SMILES
CC1(CCN(C1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C
InChI
InChI=1S/C22H23NO4/c1-22(2)11-12-23(19(22)20(24)25)21(26)27-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,24,25)
InChIKey
HXTFRGDUGKDRBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.6
TPSA
66.84
LogP / Solubility
WLOGP
4.12
MLOGP
3.65
XLogP3
4.2
Consensus LogP
3.99
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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