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: 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 1
- 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.
3740-52-1 / 2-(2-nitrophenyl)acetic acid
Basic Information
CAS
3740-52-1
Multi CAS
Yes
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
WMUZDBZPDLHUMW-UHFFFAOYSA-N
Physical Properties
Physical Description
Pale yellow odorless crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.44
TPSA
80.44
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
1.6
Consensus LogP
1.3
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
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
