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CAS 176240-74-7 5-Pyrimidinecarboxylic acid, 2-(1-methylethyl)-, methyl ester (9CI) molecular structure lightbox
CAS RN: 176240-74-7

5-Pyrimidinecarboxylic acid, 2-(1-methylethyl)-, methyl ester (9CI)

  • Product code: SSC-077222
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 176240-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

176240-74-7 / methyl 2-propan-2-ylpyrimidine-5-carboxylate

Standard CAS: 176240-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176240-74-7
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CC(C)C1=NC=C(C=N1)C(=O)OC
InChI
InChI=1S/C9H12N2O2/c1-6(2)8-10-4-7(5-11-8)9(12)13-3/h4-6H,1-3H3
InChIKey
VFGWRXRUDYEXIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.46
TPSA
52.08

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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