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CAS 5858-27-5 3-METHYL-2-NITROBENZALDEHYDE molecular structure lightbox
CAS RN: 5858-27-5

3-METHYL-2-NITROBENZALDEHYDE

  • Product code: SSC-166853
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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: ＞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 5858-27-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

5858-27-5 / 3-methyl-2-nitrobenzaldehyde

Standard CAS: 5858-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5858-27-5
Multi CAS
Yes
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
InChI
InChI=1S/C8H7NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-5H,1H3
InChIKey
HAGUMWGXABFJMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.22
TPSA
60.21

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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