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CAS 10463-37-3 3,5-DINITRO-4-HYDROXYPHENYLACETIC ACID molecular structure lightbox
CAS RN: 10463-37-3

3,5-DINITRO-4-HYDROXYPHENYLACETIC ACID

  • Product code: SSC-006389
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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: 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10463-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

10463-37-3 / 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid

3,5-Dinitro-4-hydroxyphenacetic acid | 4-Hydroxy-3,5-dinitrobenzeneacetic acid | 4-Hydroxy-3,5-dinitrophenacetyl

Standard CAS: 10463-37-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10463-37-3
Multi CAS
Yes
Molecular Formula
C8H6N2O7
Molecular Weight
242.140000
Exact Mass
242.017501
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
InChIKey
MLVYQQLUGFSXQH-UHFFFAOYSA-N
Synonyms
3,5-Dinitro-4-hydroxyphenacetic acid 4-Hydroxy-3,5-dinitrobenzeneacetic acid 4-Hydroxy-3,5-dinitrophenacetyl R6N6M4KJ4N NSC-151241

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
52.76
TPSA
143.81

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
1.2
Consensus LogP
0.93
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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