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 | Shanghai | Inquiry |
1214330-90-1 / (2-bromo-6-fluorophenyl)methanamine;hydrochloride
Basic Information
CAS
1214330-90-1
Multi CAS
No
Molecular Formula
C7H8BrClFN
Molecular Weight
240.500000
Exact Mass
238.951270
SMILES
C1=CC(=C(C(=C1)Br)CN)F.Cl
InChI
InChI=1S/C7H7BrFN.ClH/c8-6-2-1-3-7(9)5(6)4-10;/h1-3H,4,10H2;1H
InChIKey
WEGQVRTUTQKDNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.24
TPSA
26.02
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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