CAS RN: 758671-33-9
(S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoic acid
- Product code: SSC-185299
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 |
758671-33-9 / (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoic acid
Basic Information
CAS
758671-33-9
Multi CAS
Yes
Molecular Formula
C9FH9N2O4
Molecular Weight
228.180000
Exact Mass
228.054635
InChI
InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey
RNFDTNUXJMFIMQ-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.37
TPSA
106.46
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
-2.1
Consensus LogP
-0.27
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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