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CAS 109229-08-5 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one(HCl salt) molecular structure lightbox
CAS RN: 109229-08-5

5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one(HCl salt)

  • Product code: SSC-010315
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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 109229-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

109229-08-5 / 5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride

3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one dihydrochloride | 3H,4H,5H,6H,7H,8H-pyrido(4,3-d)pyrimidin-4-one dihydrochloride | RefChem:505564

Standard CAS: 109229-08-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109229-08-5
Multi CAS
Yes
Molecular Formula
C7H11Cl2N3O
Molecular Weight
224.080000
Exact Mass
223.027917
SMILES
C1CNCC2=C1N=CNC2=O.Cl.Cl
InChI
InChI=1S/C7H9N3O.2ClH/c11-7-5-3-8-2-1-6(5)9-4-10-7;;/h4,8H,1-3H2,(H,9,10,11);2*1H
InChIKey
ASQJBVOOTCWMDN-UHFFFAOYSA-N
Synonyms
3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one dihydrochloride 3H,4H,5H,6H,7H,8H-pyrido(4,3-d)pyrimidin-4-one dihydrochloride RefChem:505564 842-647-9 5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.76
TPSA
57.78

LogP / Solubility

WLOGP
0.26
MLOGP
0.23
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
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)
-3.9

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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