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CAS 109414-76-8 4,6-Dichloro-5-methyl-2-(methylthio)pyrimidine molecular structure lightbox
CAS RN: 109414-76-8

4,6-Dichloro-5-methyl-2-(methylthio)pyrimidine

  • Product code: SSC-010710
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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 109414-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

109414-76-8 / 4,6-dichloro-5-methyl-2-methylsulfanylpyrimidine

4,6-dichloro-5-methyl-2-(methylthio)pyrimidine | MFCD22417220 | 4,6-Dichloro-5-methyl-2-(methylsulfanyl)pyrimidine

Standard CAS: 109414-76-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109414-76-8
Multi CAS
Yes
Molecular Formula
C6H6Cl2N2S
Molecular Weight
209.100000
Exact Mass
207.962875
SMILES
CC1=C(N=C(N=C1Cl)SC)Cl
InChI
InChI=1S/C6H6Cl2N2S/c1-3-4(7)9-6(11-2)10-5(3)8/h1-2H3
InChIKey
HMZPZWSEUHDAKM-UHFFFAOYSA-N
Synonyms
4,6-dichloro-5-methyl-2-(methylthio)pyrimidine MFCD22417220 4,6-Dichloro-5-methyl-2-(methylsulfanyl)pyrimidine Pyrimidine, 4,6-dichloro-5-methyl-2-(methylthio)- 4,6-dichloro-5-methyl-2-methylsulfanylpyrimidine

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.57
TPSA
25.78

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
3.3
Consensus LogP
2.86
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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