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CAS 1166820-07-0 6,6-Difluoro-[1,4]Diazepane-1-Carboxylic Acid Tert-Butyl Ester(WX630010) molecular structure lightbox
CAS RN: 1166820-07-0

6,6-Difluoro-[1,4]Diazepane-1-Carboxylic Acid Tert-Butyl Ester(WX630010)

  • Product code: SSC-016613
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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: 0.25g
  • 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 1166820-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1166820-07-0 / tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate

tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate | DTXSID50718845 | RefChem:383687

Standard CAS: 1166820-07-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1166820-07-0
Multi CAS
No
Molecular Formula
C10H18F2N2O2
Molecular Weight
236.260000
Exact Mass
236.133634
SMILES
CC(C)(C)OC(=O)N1CCNCC(C1)(F)F
InChI
InChI=1S/C10H18F2N2O2/c1-9(2,3)16-8(15)14-5-4-13-6-10(11,12)7-14/h13H,4-7H2,1-3H3
InChIKey
QELRSCXQUXCUED-UHFFFAOYSA-N
Synonyms
tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate DTXSID50718845 RefChem:383687 DTXCID60669591 839-527-3

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.62
TPSA
41.57

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.1
Consensus LogP
1.28
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.12

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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