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CAS 56555-02-3 METHYL 9-CHLORO-9-OXONONANOATE molecular structure lightbox
CAS RN: 56555-02-3

METHYL 9-CHLORO-9-OXONONANOATE

  • Product code: SSC-164571
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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 56555-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

56555-02-3 / methyl 9-chloro-9-oxononanoate

Standard CAS: 56555-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56555-02-3
Multi CAS
No
Molecular Formula
C10H17CLO3
Molecular Weight
220.690000
Exact Mass
220.086622
InChI
InChI=1S/C10H17ClO3/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3
InChIKey
LIZJAMAJAXTVJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
55.2
TPSA
43.37

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
3.3
Consensus LogP
2.77
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.18

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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