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CAS 1226804-17-6 6-Chloro-7-methyl-7H-purin-8(9H)-one molecular structure lightbox
CAS RN: 1226804-17-6

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

  • Product code: SSC-025798
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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, 5g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1226804-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1226804-17-6 / 6-chloro-7-methyl-9H-purin-8-one

Standard CAS: 1226804-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226804-17-6
Multi CAS
No
Molecular Formula
C6H5ClN4O
Molecular Weight
184.580000
Exact Mass
184.015189
SMILES
CN1C2=C(NC1=O)N=CN=C2Cl
InChI
InChI=1S/C6H5ClN4O/c1-11-3-4(7)8-2-9-5(3)10-6(11)12/h2H,1H3,(H,8,9,10,12)
InChIKey
LBJNNYQNAUVPGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.14
TPSA
63.57

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-3.63

Drug-likeness / Medicinal Chemistry

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

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