CAS RN: 1134327-91-5
(5-Bromopyrimidin-2-yl)acetic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-013556
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: 0.25g, 1g, 5g, 10g
- Available purity: >97%
- 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.
1134327-91-5 / ethyl 2-(5-bromopyrimidin-2-yl)acetate
Ethyl 2-(5-bromopyrimidin-2-yl)acetate | RefChem:593916 | 959-213-0
Basic Information
CAS
1134327-91-5
Multi CAS
No
Molecular Formula
C8H9BrN2O2
Molecular Weight
245.070000
Exact Mass
243.984740
SMILES
CCOC(=O)CC1=NC=C(C=N1)Br
InChI
InChI=1S/C8H9BrN2O2/c1-2-13-8(12)3-7-10-4-6(9)5-11-7/h4-5H,2-3H2,1H3
InChIKey
WJXDNGKSVNQDBZ-UHFFFAOYSA-N
Synonyms
Ethyl 2-(5-bromopyrimidin-2-yl)acetate
RefChem:593916
959-213-0
(5-BROMOPYRIMIDIN-2-YL)ACETIC ACID ETHYL ESTER
Ethyl 2-(5-Bromo-2-pyrimidinyl)acetate
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
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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