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CAS 58906-64-2 Chlorocarbonic acid-(1-ethyl-butyl ester) molecular structure lightbox
CAS RN: 58906-64-2

Chlorocarbonic acid-(1-ethyl-butyl ester)

  • Product code: SSC-167276
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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 58906-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

58906-64-2 / 2-ethylbutyl carbonochloridate

Standard CAS: 58906-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58906-64-2
Multi CAS
No
Molecular Formula
C7H13CLO2
Molecular Weight
164.630000
Exact Mass
164.060407
InChI
InChI=1S/C7H13ClO2/c1-3-6(4-2)5-10-7(8)9/h6H,3-5H2,1-2H3
InChIKey
VUUZCSIOWVZJQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
41.27
TPSA
26.3

LogP / Solubility

WLOGP
2.8
MLOGP
2.46
XLogP3
3.6
Consensus LogP
2.95
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-1.74

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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