CAS RN: 185030-22-2
(5-Bromo-pyrimidin-4-yl)-acetic acid ethyl ester
- Product code: SSC-085582
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: ＞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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
185030-22-2 / ethyl 2-(5-bromopyrimidin-4-yl)acetate
Basic Information
CAS
185030-22-2
Multi CAS
No
Molecular Formula
C8H9BrN2O2
Molecular Weight
245.070000
Exact Mass
243.984740
SMILES
CCOC(=O)CC1=NC=NC=C1Br
InChI
InChI=1S/C8H9BrN2O2/c1-2-13-8(12)3-7-6(9)4-10-5-11-7/h4-5H,2-3H2,1H3
InChIKey
CIBIEVCWIOPJMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
50.07
TPSA
52.08
LogP / Solubility
WLOGP
1.34
MLOGP
1.19
XLogP3
1.1
Consensus LogP
1.21
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.26
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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