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: 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Shanghai | Inquiry |
| 100g | >97% | 5 In Stock | Hong Kong | Inquiry |
10268-12-9 / methyl 2-(3-nitrophenyl)acetate
methyl 2-(3-nitrophenyl)acetate | DTXSID70335755 | RefChem:1089302
Basic Information
CAS
10268-12-9
Multi CAS
Yes
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
COC(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
InChIKey
BFGYITRIATVARH-UHFFFAOYSA-N
Synonyms
methyl 2-(3-nitrophenyl)acetate
DTXSID70335755
RefChem:1089302
DTXCID20286844
METHYL 3-NITROPHENYLACETATE
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
48.82
TPSA
69.44
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.8
Consensus LogP
1.42
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.98
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
