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CAS 70138-31-7 3,3,3-Trimethoxypropionitrile molecular structure lightbox
CAS RN: 70138-31-7

3,3,3-Trimethoxypropionitrile

  • Product code: SSC-179955
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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 70138-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

70138-31-7 / 3,3,3-trimethoxypropanenitrile

Standard CAS: 70138-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70138-31-7
Multi CAS
No
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
InChI
InChI=1S/C6H11NO3/c1-8-6(9-2,10-3)4-5-7/h4H2,1-3H3
InChIKey
IPJDXQYLAATRJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
33.99
TPSA
51.48

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
-0.4
Consensus LogP
0.17
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-3.26

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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