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CAS 105742-66-3 4,5-Dichloro-2,6-dimethylpyrimidine molecular structure lightbox
CAS RN: 105742-66-3

4,5-Dichloro-2,6-dimethylpyrimidine

  • Product code: SSC-007447
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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 105742-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

105742-66-3 / 4,5-dichloro-2,6-dimethylpyrimidine

4,5-Dichloro-2,6-dimethylpyrimidine | RefChem:507651 | 977-937-5

Standard CAS: 105742-66-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105742-66-3
Multi CAS
No
Molecular Formula
C6H6Cl2N2
Molecular Weight
177.030000
Exact Mass
175.990804
SMILES
CC1=C(C(=NC(=N1)C)Cl)Cl
InChI
InChI=1S/C6H6Cl2N2/c1-3-5(7)6(8)10-4(2)9-3/h1-2H3
InChIKey
GCOLCOMAZNJNON-UHFFFAOYSA-N
Synonyms
4,5-Dichloro-2,6-dimethylpyrimidine RefChem:507651 977-937-5 Pyrimidine, 4,5-dichloro-2,6-dimethyl- MFCD16171717

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
41.53
TPSA
25.78

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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