![CAS 398491-59-3 5N-BOC-3-AMINO-4,6-DIHYDRO-1H-PYRROLO[3,4-C]PYROZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/398491-59-3.gif)
CAS RN: 398491-59-3
5N-BOC-3-AMINO-4,6-DIHYDRO-1H-PYRROLO[3,4-C]PYROZOLE
- Product code: SSC-147618
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, 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
398491-59-3 / tert-butyl 3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
Basic Information
CAS
398491-59-3
Multi CAS
Yes
Molecular Formula
C10H16N4O2
Molecular Weight
224.260000
Exact Mass
224.127326
InChI
InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)
InChIKey
BEVRTOCHMXNPLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.48
TPSA
84.24
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
0.2
Consensus LogP
0.85
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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