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, 25g, 100g, 10g, 500g
- Available purity: ≥97%
- Inventory rows with stock: 5
- 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 | Shenzhen | Inquiry |
| 5g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 100g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 3 In Stock | Shanghai | Inquiry |
| 500g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
116313-85-0 / 3,4-dihydroxy-5-nitrobenzaldehyde
3,4-Dihydroxy-5-nitrobenzaldehyde | Benzaldehyde, 3,4-dihydroxy-5-nitro- | 34J6743XV2
Basic Information
CAS
116313-85-0
Multi CAS
No
Molecular Formula
C7H5NO5
Molecular Weight
183.120000
Exact Mass
183.016772
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey
BBFJODMCHICIAA-UHFFFAOYSA-N
Synonyms
3,4-Dihydroxy-5-nitrobenzaldehyde
Benzaldehyde, 3,4-dihydroxy-5-nitro-
34J6743XV2
DTXSID60151345
DHNB compound
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
41.81
TPSA
100.67
LogP / Solubility
WLOGP
0.82
MLOGP
0.72
XLogP3
1.1
Consensus LogP
0.88
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501
