![CAS 222725-35-1 2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/222725-35-1.gif)
CAS RN: 222725-35-1
2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]acetic acid
- Product code: SSC-107513
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
222725-35-1 / 2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]acetic acid
Basic Information
CAS
222725-35-1
Multi CAS
No
Molecular Formula
C20H19NO4
Molecular Weight
337.400000
Exact Mass
337.131408
SMILES
C=CCN(CC(=O)O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H19NO4/c1-2-11-21(12-19(22)23)20(24)25-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18H,1,11-13H2,(H,22,23)
InChIKey
NVNQGCMKCQZFSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.47
TPSA
66.84
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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