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 |
209679-21-0 / (3R)-3-(4-fluorophenyl)butanoic acid
Basic Information
CAS
209679-21-0
Multi CAS
No
Molecular Formula
C10H11FO2
Molecular Weight
182.190000
Exact Mass
182.074308
SMILES
C[C@H](CC(=O)O)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H11FO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey
RGWUPQHXIQNHFN-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.07
TPSA
37.3
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
Boc-(R)-2-amino-2-(3-fluorophenyl)acetic acid
- CAS RN: 209680-91-1
- Product Code: SSC-099467
-
-
-
-
![CAS 20969-02-2 3-azabicyclo[3.2.1]octane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20969-02-2.gif)
