CAS RN: 1214366-45-6
(5-FLUORO-2-NITROPHENYL)METHANAMINE HYDROCHLORIDE
- Product code: SSC-023807
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 |
1214366-45-6 / (5-fluoro-2-nitrophenyl)methanamine;hydrochloride
Basic Information
CAS
1214366-45-6
Multi CAS
No
Molecular Formula
C7H8ClFN2O2
Molecular Weight
206.600000
Exact Mass
206.025833
SMILES
C1=CC(=C(C=C1F)CN)[N+](=O)[O-].Cl
InChI
InChI=1S/C7H7FN2O2.ClH/c8-6-1-2-7(10(11)12)5(3-6)4-9;/h1-3H,4,9H2;1H
InChIKey
RAOWLYZZQLYYTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.19
TPSA
69.16
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.83
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
