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CAS 213990-48-8 Carbamic acid, [(3S)-hexahydro-1H-azepin-3-yl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 213990-48-8

Carbamic acid, [(3S)-hexahydro-1H-azepin-3-yl]-, 1,1-dimethylethyl ester (9CI)

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250320 100mg In stock Shanghai Inquiry
Batchno.20250823 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250326 1g In stock Shanghai Inquiry
Batchno.20260102 250mg In stock Shanghai Inquiry
Batchno.20250228 50mg In stock Shanghai Inquiry
Batchno.20260530 5g In stock Shanghai Inquiry
  • Product code: SSC-102585
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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 213990-48-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

213990-48-8 / tert-butyl N-[(3S)-azepan-3-yl]carbamate

Standard CAS: 213990-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213990-48-8
Multi CAS
No
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC1
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKey
NZEPWAXJSWYEDV-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.88
TPSA
50.36

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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