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CAS 1226776-86-8 7-Boc-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine molecular structure lightbox
CAS RN: 1226776-86-8

7-Boc-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250103 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-025781
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1226776-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 5 In Stock Hong Kong Inquiry

1226776-86-8 / tert-butyl 2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

Standard CAS: 1226776-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226776-86-8
Multi CAS
No
Molecular Formula
C13H19N3O2S
Molecular Weight
281.380000
Exact Mass
281.119798
SMILES
CC(C)(C)OC(=O)N1CCC2=CN=C(N=C2C1)SC
InChI
InChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)16-6-5-9-7-14-11(19-4)15-10(9)8-16/h7H,5-6,8H2,1-4H3
InChIKey
MIFDGRIXSGMZSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
74.16
TPSA
55.32

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
1.8
Consensus LogP
2.16
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

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