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 |
1393686-89-9 / [5-(hydroxymethyl)-1,3-thiazol-4-yl]methanol
Basic Information
CAS
1393686-89-9
Multi CAS
No
Molecular Formula
C5H7NO2S
Molecular Weight
145.180000
Exact Mass
145.019750
SMILES
C1=NC(=C(S1)CO)CO
InChI
InChI=1S/C5H7NO2S/c7-1-4-5(2-8)9-3-6-4/h3,7-8H,1-2H2
InChIKey
PNPJTRKDLZMFBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
33.96
TPSA
53.35
LogP / Solubility
WLOGP
0.13
MLOGP
0.11
XLogP3
-0.7
Consensus LogP
-0.15
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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