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CAS 1655-48-7 Dinitrophenyl DL glutamic acid molecular structure lightbox
CAS RN: 1655-48-7

Dinitrophenyl DL glutamic acid

  • Product code: SSC-072284
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1655-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1655-48-7 / 2-(2,4-dinitroanilino)pentanedioic acid

Standard CAS: 1655-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1655-48-7
Multi CAS
No
Molecular Formula
C11H11N3O8
Molecular Weight
313.220000
Exact Mass
313.054614
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)
InChIKey
NZBKHTRVUNPZEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
71.67
TPSA
172.91

LogP / Solubility

WLOGP
1.23
MLOGP
1.1
XLogP3
1.6
Consensus LogP
1.31
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-3.76

Drug-likeness / Medicinal Chemistry

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

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