![CAS 1389287-35-7 [1,1′-Biphenyl]-3-carboxylic acid, 4′-amino-2-fluoro-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1389287-35-7.gif)
CAS RN: 1389287-35-7
[1,1′-Biphenyl]-3-carboxylic acid, 4′-amino-2-fluoro-, methyl ester
- Product code: SSC-049070
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 |
1389287-35-7 / methyl 6-amino-2-fluoro-3-phenylbenzoate
Basic Information
CAS
1389287-35-7
Multi CAS
No
Molecular Formula
C14H12FNO2
Molecular Weight
245.250000
Exact Mass
245.085207
SMILES
COC(=O)C1=C(C=CC(=C1F)C2=CC=CC=C2)N
InChI
InChI=1S/C14H12FNO2/c1-18-14(17)12-11(16)8-7-10(13(12)15)9-5-3-2-4-6-9/h2-8H,16H2,1H3
InChIKey
NGCZWPXENJAZHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.59
TPSA
52.32
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
3.4
Consensus LogP
2.93
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
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
1.5
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