Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
72764-93-3 / methyl 3-pyridin-2-ylprop-2-ynoate
Basic Information
CAS
72764-93-3
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-4,7H,1H3
InChIKey
FZFHTWMHKXJIKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.13
TPSA
39.19
LogP / Solubility
WLOGP
0.61
MLOGP
0.53
XLogP3
1.3
Consensus LogP
0.81
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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6-(2-METHOXY-PHENYL)-[1,3,5]TRIAZINE-2,4-DIAMINE
- CAS RN: 72775-80-5
- Product Code: SSC-182268
-
![CAS 72775-80-5 6-(2-METHOXY-PHENYL)-[1,3,5]TRIAZINE-2,4-DIAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72775-80-5.gif)
