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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
1043416-40-5 / (4-fluoro-2-nitrophenyl)methanol
4-Fluoro-2-nitrobenzyl alcohol | (4-fluoro-2-nitrophenyl)methanol | MFCD07368344
Basic Information
CAS
1043416-40-5
Multi CAS
Yes
Molecular Formula
C7H6FNO3
Molecular Weight
171.130000
Exact Mass
171.033171
SMILES
C1=CC(=C(C=C1F)[N+](=O)[O-])CO
InChI
InChI=1S/C7H6FNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
InChIKey
AYLMINHMFZNILI-UHFFFAOYSA-N
Synonyms
4-Fluoro-2-nitrobenzyl alcohol
(4-fluoro-2-nitrophenyl)methanol
MFCD07368344
SCHEMBL6520096
DTXSID30694557
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.98
TPSA
63.37
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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