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 |
1388098-52-9 / (3S)-3-amino-4,4,4-trifluorobutan-1-ol
Basic Information
CAS
1388098-52-9
Multi CAS
No
Molecular Formula
C4H8F3NO
Molecular Weight
143.110000
Exact Mass
143.055798
SMILES
C(CO)[C@@H](C(F)(F)F)N
InChI
InChI=1S/C4H8F3NO/c5-4(6,7)3(8)1-2-9/h3,9H,1-2,8H2/t3-/m0/s1
InChIKey
IUHWBCZMCVRCST-VKHMYHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
25.73
TPSA
46.25
LogP / Solubility
WLOGP
0.26
MLOGP
0.22
XLogP3
0.1
Consensus LogP
0.19
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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