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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1107061-06-2 / 5-(1-benzofuran-2-yl)-1H-pyrazol-3-amine
3-(1-benzofuran-2-yl)-1H-pyrazol-5-amine | 3-Amino-5-(2-benzofuryl)-1H-pyrazole | 5-(1-benzofuran-2-yl)-1H-pyrazol-3-amine
Basic Information
CAS
1107061-06-2
Multi CAS
Yes
Molecular Formula
C11H9N3O
Molecular Weight
199.210000
Exact Mass
199.074562
SMILES
C1=CC=C2C(=C1)C=C(O2)C3=CC(=NN3)N
InChI
InChI=1S/C11H9N3O/c12-11-6-8(13-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-6H,(H3,12,13,14)
InChIKey
ZXWKOPOBPGFCQA-UHFFFAOYSA-N
Synonyms
3-(1-benzofuran-2-yl)-1H-pyrazol-5-amine
3-Amino-5-(2-benzofuryl)-1H-pyrazole
5-(1-benzofuran-2-yl)-1H-pyrazol-3-amine
HUB06106
MFCD09934965
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.21
TPSA
67.84
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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