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CAS 1053656-76-0 Tert-butyl 2-cyanopiperazine-1-carboxylate molecular structure lightbox
CAS RN: 1053656-76-0

Tert-butyl 2-cyanopiperazine-1-carboxylate

  • Product code: SSC-007120
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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 1053656-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1053656-76-0 / tert-butyl 2-cyanopiperazine-1-carboxylate

tert-Butyl 2-cyanopiperazine-1-carboxylate | DTXSID40718778 | RefChem:383213

Standard CAS: 1053656-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1053656-76-0
Multi CAS
No
Molecular Formula
C10H17N3O2
Molecular Weight
211.260000
Exact Mass
211.132077
SMILES
CC(C)(C)OC(=O)N1CCNCC1C#N
InChI
InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-4-12-7-8(13)6-11/h8,12H,4-5,7H2,1-3H3
InChIKey
YCIUFWZZINYMBA-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-cyanopiperazine-1-carboxylate DTXSID40718778 RefChem:383213 DTXCID90669524 894-085-9

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.21
TPSA
65.36

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
0.3
Consensus LogP
0.55
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.81
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)
-3.5

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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