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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
16499-54-0 / 2-amino-5-(trifluoromethyl)benzamide
Basic Information
CAS
16499-54-0
Multi CAS
No
Molecular Formula
C8H7F3N2O
Molecular Weight
204.150000
Exact Mass
204.051047
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(=O)N)N
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,12H2,(H2,13,14)
InChIKey
MOKMVZDIJPORMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.37
TPSA
69.11
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.98
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
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4-Chloro-5-(trifluoromethyl)quinazoline
- CAS RN: 16499-63-1
- Product Code: starshine_CAS16499-63-1
- Purity/Analytical method: >99.0%
