![CAS 125660-99-3 4-CHLORO-2-METHYL-6-PHENYL-THIENO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1418921.gif)
CAS RN: 125660-99-3
4-CHLORO-2-METHYL-6-PHENYL-THIENO[2,3-D]PYRIMIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250126 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS125660-99-3
- Purity/Analytical Methods: >99.0%
125660-99-3 / 4-chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine
Basic Information
CAS
125660-99-3
Multi CAS
No
Molecular Formula
C13H9ClN2S
Molecular Weight
260.740000
Exact Mass
260.017497
SMILES
CC1=NC2=C(C=C(S2)C3=CC=CC=C3)C(=N1)Cl
InChI
InChI=1S/C13H9ClN2S/c1-8-15-12(14)10-7-11(17-13(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
BPICMBSKTMUFHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.6
TPSA
25.78
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
4.6
Consensus LogP
4.24
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24
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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