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 | Shenzhen | Inquiry |
1123172-01-9 / methyl 4-amino-3-fluoro-5-iodobenzoate
methyl 4-amino-3-fluoro-5-iodobenzoate | MFCD13176511 | 2-Fluoro-6-iodo-4-(methoxycarbonyl)aniline
Basic Information
CAS
1123172-01-9
Multi CAS
No
Molecular Formula
C8H7FINO2
Molecular Weight
295.050000
Exact Mass
294.950550
SMILES
COC(=O)C1=CC(=C(C(=C1)I)N)F
InChI
InChI=1S/C8H7FINO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
DABNKPUBBFHERT-UHFFFAOYSA-N
Synonyms
methyl 4-amino-3-fluoro-5-iodobenzoate
MFCD13176511
2-Fluoro-6-iodo-4-(methoxycarbonyl)aniline
4-Amino-3-fluoro-5-iodo-benzoic acid methyl ester
SCHEMBL3652117
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.87
TPSA
52.32
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
