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CAS 1174069-03-4 tert-Butyl 3-forMyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate molecular structure lightbox
CAS RN: 1174069-03-4

tert-Butyl 3-forMyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate

  • Product code: SSC-017282
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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: ≥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 1174069-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1174069-03-4 / tert-butyl 3-formyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

1,1-Dimethylethyl 3-formyl-5,6-dihydro-1,2,4-triazolo[4,3-a]pyrazine-7(8H)-carboxylate | 1,1-Dimethylethyl 3-formyl-5,6-dihydro-1,2,4-triazolo(4,3-a)pyrazine-7(8H)-carboxylate | RefChem:213888

Standard CAS: 1174069-03-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1174069-03-4
Multi CAS
No
Molecular Formula
C11H16N4O3
Molecular Weight
252.270000
Exact Mass
252.122240
SMILES
CC(C)(C)OC(=O)N1CCN2C(=NN=C2C=O)C1
InChI
InChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)14-4-5-15-8(6-14)12-13-9(15)7-16/h7H,4-6H2,1-3H3
InChIKey
SURBHXJZUCWWOG-UHFFFAOYSA-N
Synonyms
1,1-Dimethylethyl 3-formyl-5,6-dihydro-1,2,4-triazolo[4,3-a]pyrazine-7(8H)-carboxylate 1,1-Dimethylethyl 3-formyl-5,6-dihydro-1,2,4-triazolo(4,3-a)pyrazine-7(8H)-carboxylate RefChem:213888 tert-Butyl 3-formyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate tert-butyl 3-formyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
62.05
TPSA
77.32

LogP / Solubility

WLOGP
0.84
MLOGP
0.75
XLogP3
-0.4
Consensus LogP
0.4
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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