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CAS 16507-06-5 Butanoic acid, 3-Methyl-4-nitro-, Methyl ester molecular structure lightbox
CAS RN: 16507-06-5

Butanoic acid, 3-Methyl-4-nitro-, Methyl ester

  • Product code: SSC-072168
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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 16507-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

16507-06-5 / methyl 3-methyl-4-nitrobutanoate

Standard CAS: 16507-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16507-06-5
Multi CAS
No
Molecular Formula
C6H11NO4
Molecular Weight
161.160000
Exact Mass
161.068808
SMILES
CC(CC(=O)OC)C[N+](=O)[O-]
InChI
InChI=1S/C6H11NO4/c1-5(4-7(9)10)3-6(8)11-2/h5H,3-4H2,1-2H3
InChIKey
DZQJCNUWYDGVCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
37.66
TPSA
69.44

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
1.1
Consensus LogP
0.65
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.37

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
2

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