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 |
27330-18-3 / 5-(hydroxymethyl)-1-methylpyridin-2-one
Basic Information
CAS
27330-18-3
Multi CAS
No
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
CN1C=C(C=CC1=O)CO
InChI
InChI=1S/C7H9NO2/c1-8-4-6(5-9)2-3-7(8)10/h2-4,9H,5H2,1H3
InChIKey
JTHPCDBYSXVGFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.61
TPSA
42.23
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.12
XLogP3
-0.9
Consensus LogP
-0.38
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
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)
-3.66
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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- CAS RN: 2733-26-8
- Product Code: starshine_CAS2733-26-8
- Purity/Analytical method: >99.0%
