CAS RN: 852227-84-0
N-Methyl-3-phenyl-5-isoxazolemethanaminehydrochloride
- Product code: SSC-193483
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 |
852227-84-0 / N-methyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine;hydrochloride
Basic Information
CAS
852227-84-0
Multi CAS
No
Molecular Formula
C11H13CLN2O
Molecular Weight
224.680000
Exact Mass
224.071641
InChI
InChI=1S/C11H12N2O.ClH/c1-12-8-10-7-11(13-14-10)9-5-3-2-4-6-9;/h2-7,12H,8H2,1H3;1H
InChIKey
MEFBWOFDUGAHEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.95
TPSA
38.06
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
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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