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CAS 123387-52-0 Hexahydro-1H-azepine-1-carboxylic acid 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 123387-52-0

Hexahydro-1H-azepine-1-carboxylic acid 1,1-dimethylethyl ester

  • Product code: SSC-027076
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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 123387-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

123387-52-0 / tert-butyl azepane-1-carboxylate

Standard CAS: 123387-52-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123387-52-0
Multi CAS
No
Molecular Formula
C11H21NO2
Molecular Weight
199.290000
Exact Mass
199.157229
SMILES
CC(C)(C)OC(=O)N1CCCCCC1
InChI
InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKey
QZBSPLNCSRGMBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.28
TPSA
29.54

LogP / Solubility

WLOGP
2.8
MLOGP
2.46
XLogP3
2.3
Consensus LogP
2.52
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, and P501

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