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CAS 110106-95-1 tert-butyl 4-nitrobutanoate molecular structure lightbox
CAS RN: 110106-95-1

tert-butyl 4-nitrobutanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-011345
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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 110106-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

110106-95-1 / tert-butyl 4-nitrobutanoate

tert-butyl 4-nitrobutanoate | tert-Butyl4-Nitrobutanoate | MFCD28128303

Standard CAS: 110106-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110106-95-1
Multi CAS
No
Molecular Formula
C8H15NO4
Molecular Weight
189.210000
Exact Mass
189.100108
SMILES
CC(C)(C)OC(=O)CCC[N+](=O)[O-]
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(10)5-4-6-9(11)12/h4-6H2,1-3H3
InChIKey
ZVXMQRIUOUXFAZ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-nitrobutanoate tert-Butyl4-Nitrobutanoate MFCD28128303 tert.-butyl 4-nitrobutyrate SCHEMBL491184

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
46.94
TPSA
69.44

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.89

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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