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CAS 1094377-59-9 1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one molecular structure lightbox
CAS RN: 1094377-59-9

1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

  • Product code: SSC-010786
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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 1094377-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1094377-59-9 / 1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | 1-tert-butyl-5H-pyrazolo[3,4-d]pyrimidin-4-one | MFCD11207433

Standard CAS: 1094377-59-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1094377-59-9
Multi CAS
No
Molecular Formula
C9H12N4O
Molecular Weight
192.220000
Exact Mass
192.101111
SMILES
CC(C)(C)N1C2=C(C=N1)C(=O)NC=N2
InChI
InChI=1S/C9H12N4O/c1-9(2,3)13-7-6(4-12-13)8(14)11-5-10-7/h4-5H,1-3H3,(H,10,11,14)
InChIKey
ZZRIVNFFUGROHS-UHFFFAOYSA-N
Synonyms
1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one 1-tert-butyl-5H-pyrazolo[3,4-d]pyrimidin-4-one MFCD11207433 1-(tert-butyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one F2135-0119

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.14
TPSA
63.57

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.6
Consensus LogP
0.75
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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