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CAS 74530-56-6 TERT-BUTYL-4-CHLORO-3-OXOBUTANOATE molecular structure lightbox
CAS RN: 74530-56-6

TERT-BUTYL-4-CHLORO-3-OXOBUTANOATE

  • Product code: SSC-183986
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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 74530-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

74530-56-6 / tert-butyl 4-chloro-3-oxobutanoate

Standard CAS: 74530-56-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74530-56-6
Multi CAS
Yes
Molecular Formula
C8H13CLO3
Molecular Weight
192.640000
Exact Mass
192.055322
InChI
InChI=1S/C8H13ClO3/c1-8(2,3)12-7(11)4-6(10)5-9/h4-5H2,1-3H3
InChIKey
DVOUIKQENBFPRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.19
TPSA
43.37

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.81

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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