CAS RN: 856412-24-3
(2S)-2-（（(9H-fluoren-9-ylmethoxy)carbonyl）methylamino）-6
- Product code: SSC-194127
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 | Shanghai | Inquiry |
856412-24-3 / (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hept-6-enoic acid
Basic Information
CAS
856412-24-3
Multi CAS
Yes
Molecular Formula
C23H25NO4
Molecular Weight
379.400000
Exact Mass
379.178358
InChI
InChI=1S/C23H25NO4/c1-3-4-5-14-21(22(25)26)24(2)23(27)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h3,6-13,20-21H,1,4-5,14-15H2,2H3,(H,25,26)/t21-/m0/s1
InChIKey
KACAXURIGBESGB-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.3
TPSA
66.84
LogP / Solubility
WLOGP
4.68
MLOGP
4.14
XLogP3
4.7
Consensus LogP
4.51
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-1.71
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
3
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