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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
258332-42-2 / 2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
Basic Information
CAS
258332-42-2
Multi CAS
No
Molecular Formula
C24H20ClNO4
Molecular Weight
421.900000
Exact Mass
421.108086
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O
InChI
InChI=1S/C24H20ClNO4/c25-17-11-9-16(10-12-17)13-26(14-23(27)28)24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,27,28)
InChIKey
IWDQSRGBOLDOST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
114.57
TPSA
66.84
LogP / Solubility
WLOGP
5.18
MLOGP
4.58
XLogP3
5
Consensus LogP
4.92
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 258334-13-3 bis(2,2′-bipyridine-κN1,κN1′)[[2,2′-bipyridine]-5,5′-dicarboxylato(2-)-κN1,κN1′]-, dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/258334-13-3.gif)
