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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1007-49-4 / pyridin-2-ylmethyl acetate
2-Pyridinemethanol, 2-acetate | 2-PYRIDINEMETHANOL, ACETATE (ester) | DTXSID80143464
Basic Information
CAS
1007-49-4
Multi CAS
Yes
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC(=O)OCC1=CC=CC=N1
InChI
InChI=1S/C8H9NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3
InChIKey
KEYZUMLVDCHSTP-UHFFFAOYSA-N
Synonyms
2-Pyridinemethanol, 2-acetate
2-PYRIDINEMETHANOL, ACETATE (ester)
DTXSID80143464
RefChem:1064673
DTXCID8065955
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
39.71
TPSA
39.19
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
0.6
Consensus LogP
0.91
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-2.83
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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