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CAS 1694-97-9 N-(2,4-Dinitrophenyl)-L-valine molecular structure lightbox
CAS RN: 1694-97-9

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

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250821 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-073976
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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: ＞97%
  • 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 1694-97-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1694-97-9 / (2S)-2-(2,4-dinitroanilino)-3-methylbutanoic acid

Standard CAS: 1694-97-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1694-97-9
Multi CAS
No
Molecular Formula
C11H13N3O6
Molecular Weight
283.240000
Exact Mass
283.080435
SMILES
CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKey
AYLCDVYHZOZQKM-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
69.64
TPSA
135.61

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
3.2
Consensus LogP
2.34
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
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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