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 | Hong Kong | Inquiry |
1207954-85-5 / ethyl 2-bromopyrimidine-4-carboxylate
Ethyl 2-bromopyrimidine-4-carboxylate | MFCD27923790 | SCHEMBL8883554
Basic Information
CAS
1207954-85-5
Multi CAS
No
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
CCOC(=O)C1=NC(=NC=C1)Br
InChI
InChI=1S/C7H7BrN2O2/c1-2-12-6(11)5-3-4-9-7(8)10-5/h3-4H,2H2,1H3
InChIKey
KIHGFOZQRZTADP-UHFFFAOYSA-N
Synonyms
Ethyl 2-bromopyrimidine-4-carboxylate
MFCD27923790
SCHEMBL8883554
Ethyl2-bromopyrimidine-4-carboxylate
AKOS022178438
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.69
TPSA
52.08
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.8
Consensus LogP
1.49
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1207961-49-6 2-(4-Chloro-2-Methoxy-6-Methyl-Phenyl)-4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolane molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2-(4-Chloro-2-Methoxy-6-Methyl-Phenyl)-4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolane
- CAS RN: 1207961-49-6
- Product Code: SSC-022070
-
(4-CHLORO-2-HYDROXY-6-METHYLPHENYL)BORONIC ACID
- CAS RN: 1207961-50-9
- Product Code: SSC-022071
-
2-(( Z )-2-(( E )-2-(1,1-diMethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij ]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)Malononitrile
- CAS RN: 1207961-82-7
- Product Code: starshine_CAS1207961-82-7
- Purity/Analytical method: >99.0%
-
8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
- CAS RN: 1207970-25-9
- Product Code: starshine_CAS1207970-25-9
- Purity/Analytical method: >99.0%
-
-
![CAS 1207961-49-6 2-(4-Chloro-2-Methoxy-6-Methyl-Phenyl)-4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207961-49-6.gif)
![CAS 1207961-82-7 2-(( Z )-2-(( E )-2-(1,1-diMethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij ]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)Malononitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42602879.gif)
![CAS 1207970-25-9 8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207970-25-9.gif)
