[email protected]
CAS 1017789-34-2 tert-butyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate molecular structure lightbox
CAS RN: 1017789-34-2

tert-butyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

  • Product code: SSC-002801
GET A QUOTE
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
Request Bulk Quote

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 1017789-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1017789-34-2 / tert-butyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

3,6-DIAZA-BICYCLO[3.2.0]HEPTANE-3-CARBOXYLIC ACID TERT-BUTYL ESTER | 3,6-Diaza-bicyclo(3.2.0)heptane-3-carboxylic acid tert-butyl ester | RefChem:487468

Standard CAS: 1017789-34-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017789-34-2
Multi CAS
Yes
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)(C)OC(=O)N1CC2CNC2C1
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-7-4-11-8(7)6-12/h7-8,11H,4-6H2,1-3H3
InChIKey
YKGWXZRHRQUYTA-UHFFFAOYSA-N
Synonyms
3,6-DIAZA-BICYCLO[3.2.0]HEPTANE-3-CARBOXYLIC ACID TERT-BUTYL ESTER 3,6-Diaza-bicyclo(3.2.0)heptane-3-carboxylic acid tert-butyl ester RefChem:487468 804-836-4 TERT-BUTYL 3,6-DIAZABICYCLO[3.2.0]HEPTANE-3-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.09
TPSA
41.57

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us