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: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
16642-79-8 / 3-(4-nitrophenyl)propanoic acid
Basic Information
CAS
16642-79-8
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
VZOPVJNBOQOLPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.05
TPSA
80.44
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.3
Consensus LogP
1.44
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.77
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (77.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
