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CAS 131-72-6 DINOCAP molecular structure lightbox
CAS RN: 131-72-6

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Batchno.20260428 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131-72-6
  • Purity/Analytical Methods: >99.0%
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131-72-6 / (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate

Standard CAS: 131-72-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131-72-6
Multi CAS
No
Molecular Formula
C18H24N2O6
Molecular Weight
364.400000
Exact Mass
364.163436
SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
InChI
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKey
NIOPZPCMRQGZCE-WEVVVXLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
97.37
TPSA
112.58

LogP / Solubility

WLOGP
5.06
MLOGP
4.47
XLogP3
6
Consensus LogP
5.18
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard Environmental Hazard Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (58.5%): Flammable liquid and vapor [Warning Flammable liquids] H302+H332 (41.5%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H302 (41.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (41.5%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 P203, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501

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