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 | Beijing | Inquiry |
1209007-72-6 / ethyl 2-(4-fluoro-2-nitrophenyl)acetate
1-(2-fluoro-3-methoxy-6-nitrophenyl)propan-2-one | MFCD11977234 | SCHEMBL297502
Basic Information
CAS
1209007-72-6
Multi CAS
Yes
Molecular Formula
C10H10FNO4
Molecular Weight
227.190000
Exact Mass
227.059386
SMILES
CCOC(=O)CC1=C(C=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C10H10FNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3
InChIKey
WZJVOVVGHUMGBD-UHFFFAOYSA-N
Synonyms
1-(2-fluoro-3-methoxy-6-nitrophenyl)propan-2-one
MFCD11977234
SCHEMBL297502
1-(2-fluoro-3-methoxy-6-nitrophenyl)-propan-2-one
DTXSID20621796
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.39
TPSA
69.44
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
2
Consensus LogP
1.82
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.8
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
Customers Also Viewed
-
![CAS 1209012-31-6 4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene
- CAS RN: 1209012-31-6
- Product Code: SSC-022222
-
4,9-dihydro-4,4,9,9-tetraoctyl-s-indaceno[1,2-b:5,6-b’]dithiophene
- CAS RN: 1209012-32-7
- Product Code: SSC-022223
-
(R)-1-(4-(trifluoroMethoxy)phenyl)ethanaMine
- CAS RN: 1209050-26-9
- Product Code: SSC-022226
-
-
-
Ethyl 4-(Trifluoromethyl)-1-benzothiophene-2-carboxylate
- CAS RN: 1209178-96-0
- Product Code: SSC-022230
![CAS 1209012-31-6 4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1209012-31-6.gif)
![CAS 1209012-32-7 4,9-dihydro-4,4,9,9-tetraoctyl-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1209012-32-7.gif)
