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CAS 1316122-22-1 Methyl 5-bromo-2-isopropylpyrimidine-4-carboxylate molecular structure lightbox
CAS RN: 1316122-22-1

Methyl 5-bromo-2-isopropylpyrimidine-4-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250115 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1316122-22-1
  • Purity/Analytical Methods: >99.0%
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1316122-22-1 / methyl 5-bromo-2-propan-2-ylpyrimidine-4-carboxylate

Standard CAS: 1316122-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1316122-22-1
Multi CAS
No
Molecular Formula
C9H11BrN2O2
Molecular Weight
259.100000
Exact Mass
258.000390
SMILES
CC(C)C1=NC=C(C(=N1)C(=O)OC)Br
InChI
InChI=1S/C9H11BrN2O2/c1-5(2)8-11-4-6(10)7(12-8)9(13)14-3/h4-5H,1-3H3
InChIKey
AOJUZBBXYNRCNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.16
TPSA
52.08

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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