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CAS 1226776-81-3 2-(Methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Hydrochloride molecular structure lightbox
CAS RN: 1226776-81-3

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

  • Product code: SSC-025776
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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: ≥ 95.50%
  • 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 1226776-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥ 95.50% 5 In Stock Hong Kong Inquiry
0.25g ≥ 95.50% 5 In Stock Shanghai Inquiry
1g ≥ 95.50% 5 In Stock Beijing Inquiry
5g ≥ 95.50% 5 In Stock Hong Kong Inquiry

1226776-81-3 / 2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride

Standard CAS: 1226776-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226776-81-3
Multi CAS
No
Molecular Formula
C8H12ClN3S
Molecular Weight
217.720000
Exact Mass
217.044046
SMILES
CSC1=NC=C2CCNCC2=N1.Cl
InChI
InChI=1S/C8H11N3S.ClH/c1-12-8-10-4-6-2-3-9-5-7(6)11-8;/h4,9H,2-3,5H2,1H3;1H
InChIKey
YFKALMFJNBJAGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.47
TPSA
37.81

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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