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CAS 1071-71-2 ethyl 6-chloro-6-oxohexanoate molecular structure lightbox
CAS RN: 1071-71-2

ethyl 6-chloro-6-oxohexanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 200mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-008553
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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 1071-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1071-71-2 / ethyl 6-chloro-6-oxohexanoate

Ethyl 6-chloro-6-oxohexanoate | HEXANOIC ACID, 6-CHLORO-6-OXO-, ETHYL ESTER | BRN 1100317

Standard CAS: 1071-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1071-71-2
Multi CAS
No
Molecular Formula
C8H13ClO3
Molecular Weight
192.640000
Exact Mass
192.055322
SMILES
CCOC(=O)CCCCC(=O)Cl
InChI
InChI=1S/C8H13ClO3/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3
InChIKey
VEOZBFFLKPBVIY-UHFFFAOYSA-N
Synonyms
Ethyl 6-chloro-6-oxohexanoate HEXANOIC ACID, 6-CHLORO-6-OXO-, ETHYL ESTER BRN 1100317 P7RYK2R5AD EINECS 213-993-2

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
45.96
TPSA
43.37

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-2.56

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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