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CAS 1655-64-7 N-(2,4-Dinitrophenyl)-L-serine molecular structure lightbox
CAS RN: 1655-64-7

N-(2,4-Dinitrophenyl)-L-serine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTD1037
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1655-64-7 / (2S)-2-(2,4-dinitroanilino)-3-hydroxypropanoic acid

Standard CAS: 1655-64-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1655-64-7
Multi CAS
No
Molecular Formula
C9H9N3O7
Molecular Weight
271.180000
Exact Mass
271.044050
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CO)C(=O)O
InChI
InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
InChIKey
SBQZBOCQYMVLTC-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
61.88
TPSA
155.84

LogP / Solubility

WLOGP
0.36
MLOGP
0.33
XLogP3
1.2
Consensus LogP
0.63
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378

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