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CAS 127971-53-3 4-[(1-Ethylpropyl) amino]-2-methyl-3,5-dinitrobenzoic acid molecular structure lightbox
CAS RN: 127971-53-3

4-[(1-Ethylpropyl) amino]-2-methyl-3,5-dinitrobenzoic acid

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Batchno.20260428 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE905246
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127971-53-3 / 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid

Standard CAS: 127971-53-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127971-53-3
Multi CAS
No
Molecular Formula
C13H17N3O6
Molecular Weight
311.290000
Exact Mass
311.111735
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChIKey
OYOCXOGNLMMZMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.44
TPSA
135.61

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.9
Consensus LogP
3.25
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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