Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1215073-99-6 / 2-(4-bromopyrazol-1-yl)ethyl acetate
Basic Information
CAS
1215073-99-6
Multi CAS
No
Molecular Formula
C7H9BrN2O2
Molecular Weight
233.060000
Exact Mass
231.984740
SMILES
CC(=O)OCCN1C=C(C=N1)Br
InChI
InChI=1S/C7H9BrN2O2/c1-6(11)12-3-2-10-5-7(8)4-9-10/h4-5H,2-3H2,1H3
InChIKey
WAEICYCGNZOVQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
46.56
TPSA
44.12
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
0.7
Consensus LogP
0.99
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.28
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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