CAS RN: 1527-95-3
DECYL ALDEHYDE (DNPH DERIVATIVE)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1527-95-3
- Purity/Analytical Methods: >99.0%
1527-95-3 / N-[(E)-decylideneamino]-2,4-dinitroaniline
Basic Information
CAS
1527-95-3
Multi CAS
No
Molecular Formula
C16H24N4O4
Molecular Weight
336.390000
Exact Mass
336.179755
SMILES
CCCCCCCCC/C=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H24N4O4/c1-2-3-4-5-6-7-8-9-12-17-18-15-11-10-14(19(21)22)13-16(15)20(23)24/h10-13,18H,2-9H2,1H3/b17-12+
InChIKey
WVTWCMFTBSTXFK-SFQUDFHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.48
TPSA
110.67
LogP / Solubility
WLOGP
5.04
MLOGP
4.45
XLogP3
4.9
Consensus LogP
4.8
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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