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CAS 682804-60-0 3-AMINO-3-(4-CHLORO-3-NITRO-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 682804-60-0

3-AMINO-3-(4-CHLORO-3-NITRO-PHENYL)-PROPIONIC ACID

  • Product code: SSC-178006
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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: 5g
  • 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 682804-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

682804-60-0 / 3-amino-3-(4-chloro-3-nitrophenyl)propanoic acid

Standard CAS: 682804-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682804-60-0
Multi CAS
No
Molecular Formula
C9H9CLN2O4
Molecular Weight
244.630000
Exact Mass
244.025085
InChI
InChI=1S/C9H9ClN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKey
FWKPRIDXTRTCLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.29
TPSA
106.46

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
-1.5
Consensus LogP
0.58
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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