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CAS 68502-46-5 Methyl 4-(benzylaMino)-3-nitrobenzoate molecular structure lightbox
CAS RN: 68502-46-5

Methyl 4-(benzylaMino)-3-nitrobenzoate

  • Product code: SSC-178233
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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 68502-46-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

68502-46-5 / methyl 4-(benzylamino)-3-nitrobenzoate

Standard CAS: 68502-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68502-46-5
Multi CAS
No
Molecular Formula
C15H14N2O4
Molecular Weight
286.280000
Exact Mass
286.095357
InChI
InChI=1S/C15H14N2O4/c1-21-15(18)12-7-8-13(14(9-12)17(19)20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKey
BNMKQLDYASAJKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.2
TPSA
81.47

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.6
Consensus LogP
3.08
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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