CAS RN: 1077-79-8
NSC406726
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-009153
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 | Hong Kong | Inquiry |
1077-79-8 / methyl 2-acetylbenzoate
methyl 2-acetylbenzoate | DTXSID00324435 | RefChem:1089317
Basic Information
CAS
1077-79-8
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
CC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C10H10O3/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-6H,1-2H3
InChIKey
UFOAYTOVTNNRKJ-UHFFFAOYSA-N
Synonyms
methyl 2-acetylbenzoate
DTXSID00324435
RefChem:1089317
DTXCID80275552
NSC406726
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.79
TPSA
43.37
LogP / Solubility
WLOGP
1.68
MLOGP
1.47
XLogP3
1.1
Consensus LogP
1.42
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
