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CAS 84228-49-9 METHYL 2-AMINO-5-CHLORO-3-NITROBENZOATE molecular structure lightbox
CAS RN: 84228-49-9

METHYL 2-AMINO-5-CHLORO-3-NITROBENZOATE

  • Product code: SSC-191799
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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 84228-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

84228-49-9 / methyl 2-amino-5-chloro-3-nitrobenzoate

Standard CAS: 84228-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84228-49-9
Multi CAS
No
Molecular Formula
C8H7CLN2O4
Molecular Weight
230.600000
Exact Mass
230.009434
InChI
InChI=1S/C8H7ClN2O4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,10H2,1H3
InChIKey
ISMXPTNCRAJFPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.86
TPSA
95.46

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
2.1
Consensus LogP
1.72
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.98

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
1.5

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