CAS RN: 1217482-47-7
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)hexanoic acid
- Product code: SSC-024404
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | >95% | 0 Out of Stock | Beijing | Inquiry |
1217482-47-7 / (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
Basic Information
CAS
1217482-47-7
Multi CAS
No
Molecular Formula
C22H25NO4
Molecular Weight
367.400000
Exact Mass
367.178358
SMILES
CCCC[C@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H25NO4/c1-3-4-13-20(21(24)25)23(2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKey
RZZXDYZWHUAOEK-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
103.78
TPSA
66.84
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
4.7
Consensus LogP
4.4
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.63
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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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