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CAS 161805-78-3 tert-Butyl ((3S,4S)-1-chloro-4-methyl-2-oxohexan-3-yl)carbamate molecular structure lightbox
CAS RN: 161805-78-3

tert-Butyl ((3S,4S)-1-chloro-4-methyl-2-oxohexan-3-yl)carbamate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260623 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-069378
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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: ＞97%
  • 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 161805-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

161805-78-3 / tert-butyl N-[(3S,4S)-1-chloro-4-methyl-2-oxohexan-3-yl]carbamate

Standard CAS: 161805-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161805-78-3
Multi CAS
No
Molecular Formula
C12H22ClNO3
Molecular Weight
263.760000
Exact Mass
263.128821
SMILES
CC[C@H](C)[C@@H](C(=O)CCl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H22ClNO3/c1-6-8(2)10(9(15)7-13)14-11(16)17-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,16)/t8-,10-/m0/s1
InChIKey
SBYKMTUAOVCQGA-WPRPVWTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.34
TPSA
55.4

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
3
Consensus LogP
2.71
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

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
2.5

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