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CAS 100003-81-4 7-(CHLOROMETHYL)-3-METHYL-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDIN-5-ONE molecular structure lightbox
CAS RN: 100003-81-4

7-(CHLOROMETHYL)-3-METHYL-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDIN-5-ONE

  • Product code: SSC-000050
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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 100003-81-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

100003-81-4 / 7-(chloromethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(chloromethyl)-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one | 100003-81-4 | DTXSID40402281

Standard CAS: 100003-81-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100003-81-4
Multi CAS
No
Molecular Formula
C8H7ClN2OS
Molecular Weight
214.670000
Exact Mass
213.996762
SMILES
CC1=CSC2=NC(=CC(=O)N12)CCl
InChI
InChI=1S/C8H7ClN2OS/c1-5-4-13-8-10-6(3-9)2-7(12)11(5)8/h2,4H,3H2,1H3
InChIKey
CTOHNLKENNHCNA-UHFFFAOYSA-N
Synonyms
7-(chloromethyl)-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one 100003-81-4 DTXSID40402281 7-(chloromethyl)-3-methyl-5H-(1,3)thiazolo(3,2-a)pyrimidin-5-one 7-(chloromethyl)-3-methyl-5H-(1,3]thiazolo[3,2-a]pyrimidin-5-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.63
TPSA
34.37

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
0.9
Consensus LogP
1.43
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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