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CAS 1045709-38-3 (3-nitromethyloxetan-3-yl)acetic acid ethyl ester molecular structure lightbox
CAS RN: 1045709-38-3

(3-nitromethyloxetan-3-yl)acetic acid ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-006337
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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 1045709-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1045709-38-3 / ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate

ethyl 2-(3-(nitromethyl)oxetan-3-yl)acetate | ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate | (3-Nitromethyloxetan-3-yl)acetic acid ethyl ester

Standard CAS: 1045709-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045709-38-3
Multi CAS
No
Molecular Formula
C8H13NO5
Molecular Weight
203.190000
Exact Mass
203.079373
SMILES
CCOC(=O)CC1(COC1)C[N+](=O)[O-]
InChI
InChI=1S/C8H13NO5/c1-2-14-7(10)3-8(4-9(11)12)5-13-6-8/h2-6H2,1H3
InChIKey
ADFBBDNXRMDBHN-UHFFFAOYSA-N
Synonyms
ethyl 2-(3-(nitromethyl)oxetan-3-yl)acetate ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate (3-Nitromethyloxetan-3-yl)acetic acid ethyl ester MFCD14586409 Ethyl [3-(nitromethyl)-3-oxetanyl]acetate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
46.36
TPSA
78.67

LogP / Solubility

WLOGP
0.23
MLOGP
0.21
Consensus LogP
0.15
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.79

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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