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CAS 1204298-68-9 4-Chloro-6-(difluoromethyl)-2-(methylthio)pyrimidine molecular structure lightbox
CAS RN: 1204298-68-9

4-Chloro-6-(difluoromethyl)-2-(methylthio)pyrimidine

  • Product code: SSC-021417
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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: ＞97%
  • 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 1204298-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1204298-68-9 / 4-chloro-6-(difluoromethyl)-2-methylsulfanylpyrimidine

4-CHLORO-6-(DIFLUOROMETHYL)-2-(METHYLTHIO)PYRIMIDINE | MFCD12827720 | 4-Chloro-6-(difluoromethyl)-2-(methylsulfanyl)pyrimidine

Standard CAS: 1204298-68-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1204298-68-9
Multi CAS
No
Molecular Formula
C6H5ClF2N2S
Molecular Weight
210.630000
Exact Mass
209.983003
SMILES
CSC1=NC(=CC(=N1)Cl)C(F)F
InChI
InChI=1S/C6H5ClF2N2S/c1-12-6-10-3(5(8)9)2-4(7)11-6/h2,5H,1H3
InChIKey
IHRHHFIDUYHBOD-UHFFFAOYSA-N
Synonyms
4-CHLORO-6-(DIFLUOROMETHYL)-2-(METHYLTHIO)PYRIMIDINE MFCD12827720 4-Chloro-6-(difluoromethyl)-2-(methylsulfanyl)pyrimidine 4-chloro-6-(difluoromethyl)-2-methylsulfanylpyrimidine C6H5ClF2N2S

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.78
TPSA
25.78

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.02

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)
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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