![CAS 2349795-42-0 Benzenebutanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-iodo-, (αS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2349795-42-0.gif)
CAS RN: 2349795-42-0
Benzenebutanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-iodo-, (αS)-
- Product code: SSC-113492
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 |
2349795-42-0 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-iodophenyl)butanoic acid
Basic Information
CAS
2349795-42-0
Multi CAS
No
Molecular Formula
C25H22INO4
Molecular Weight
527.300000
Exact Mass
527.059360
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCC4=CC=C(C=C4)I)C(=O)O
InChI
InChI=1S/C25H22INO4/c26-17-12-9-16(10-13-17)11-14-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-15H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
BALDQSKRRBIOCD-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
127.11
TPSA
75.63
LogP / Solubility
WLOGP
5.22
MLOGP
4.63
XLogP3
5.7
Consensus LogP
5.18
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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