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CAS 127971-54-4 3-((3,4-Dimethyl-2,6-dinitrophenyl) amino)-2-pentanol molecular structure lightbox
CAS RN: 127971-54-4

3-((3,4-Dimethyl-2,6-dinitrophenyl) amino)-2-pentanol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260510 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905247
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127971-54-4 / 3-(3,4-dimethyl-2,6-dinitroanilino)pentan-2-ol

Standard CAS: 127971-54-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127971-54-4
Multi CAS
No
Molecular Formula
C13H19N3O5
Molecular Weight
297.310000
Exact Mass
297.132471
SMILES
CCC(C(C)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O5/c1-5-10(9(4)17)14-12-11(15(18)19)6-7(2)8(3)13(12)16(20)21/h6,9-10,14,17H,5H2,1-4H3
InChIKey
RDXISYZKTOBPEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
78.61
TPSA
118.54

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
4
Consensus LogP
3.02
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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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