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CAS 2227198-93-6 ethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate molecular structure lightbox
CAS RN: 2227198-93-6

ethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-107427
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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 2227198-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2227198-93-6 / ethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate

Standard CAS: 2227198-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2227198-93-6
Multi CAS
No
Molecular Formula
C9H15BrO3
Molecular Weight
251.120000
Exact Mass
250.020460
SMILES
CCOC(=O)[C@H]1CC[C@H]([C@H](C1)O)Br
InChI
InChI=1S/C9H15BrO3/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h6-8,11H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKey
SFJVFZZCDBFHHM-RNJXMRFFSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.7
TPSA
46.53

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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