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CAS 1026029-33-3 4-(2-chloro-4-pyrimidinyl)benzoic acid methyl ester molecular structure lightbox
CAS RN: 1026029-33-3

4-(2-chloro-4-pyrimidinyl)benzoic acid methyl ester

  • Product code: SSC-003877
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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, 10g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1026029-33-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 2 In Stock Hong Kong Inquiry
1g >97% 2 In Stock Shanghai Inquiry
10g >97% 2 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Shenzhen Inquiry

1026029-33-3 / methyl 4-(2-chloropyrimidin-4-yl)benzoate

methyl 4-(2-chloropyrimidin-4-yl)benzoate | Methyl 4-(2-Chloro-4-pyrimidinyl)benzoate | MFCD25954407

Standard CAS: 1026029-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026029-33-3
Multi CAS
No
Molecular Formula
C12H9ClN2O2
Molecular Weight
248.660000
Exact Mass
248.035255
SMILES
COC(=O)C1=CC=C(C=C1)C2=NC(=NC=C2)Cl
InChI
InChI=1S/C12H9ClN2O2/c1-17-11(16)9-4-2-8(3-5-9)10-6-7-14-12(13)15-10/h2-7H,1H3
InChIKey
COCUEUVOGCFSMB-UHFFFAOYSA-N
Synonyms
methyl 4-(2-chloropyrimidin-4-yl)benzoate Methyl 4-(2-Chloro-4-pyrimidinyl)benzoate MFCD25954407 SCHEMBL15907818 AC2424

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.82
TPSA
52.08

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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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