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CAS 1226804-22-3 6-Chloro-7-isopropyl-7H-purin-8(9H)-one molecular structure lightbox
CAS RN: 1226804-22-3

6-Chloro-7-isopropyl-7H-purin-8(9H)-one

  • Product code: SSC-025799
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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: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 1226804-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1226804-22-3 / 6-chloro-7-propan-2-yl-9H-purin-8-one

Standard CAS: 1226804-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226804-22-3
Multi CAS
No
Molecular Formula
C8H9ClN4O
Molecular Weight
212.630000
Exact Mass
212.046489
SMILES
CC(C)N1C2=C(NC1=O)N=CN=C2Cl
InChI
InChI=1S/C8H9ClN4O/c1-4(2)13-5-6(9)10-3-11-7(5)12-8(13)14/h3-4H,1-2H3,(H,10,11,12,14)
InChIKey
ZGMXLNRHNYAKHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.54
TPSA
63.57

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.1
Consensus LogP
1.21
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.06

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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