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CAS 330786-34-0 4-((3-Chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylic acid molecular structure lightbox
CAS RN: 330786-34-0

4-((3-Chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylic acid

  • Product code: SSC-138929
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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: 5g
  • 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 330786-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

330786-34-0 / 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid

Standard CAS: 330786-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
330786-34-0
Multi CAS
No
Molecular Formula
C14H14CLN3O3S
Molecular Weight
339.800000
Exact Mass
339.044440
InChI
InChI=1S/C14H14ClN3O3S/c1-21-11-4-3-8(5-10(11)15)6-16-12-9(13(19)20)7-17-14(18-12)22-2/h3-5,7H,6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey
PXYYGISXAWKTCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.1
TPSA
84.34

LogP / Solubility

WLOGP
3.17
MLOGP
2.81
XLogP3
3.5
Consensus LogP
3.16
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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