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CAS 1226804-06-3 4-Chloro-5-methyl-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one molecular structure lightbox
CAS RN: 1226804-06-3

4-Chloro-5-methyl-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one

  • Product code: SSC-025797
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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
  • 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 1226804-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

1226804-06-3 / 4-chloro-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

Standard CAS: 1226804-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226804-06-3
Multi CAS
No
Molecular Formula
C7H6ClN3O
Molecular Weight
183.590000
Exact Mass
183.019940
SMILES
CC1C2=C(NC1=O)N=CN=C2Cl
InChI
InChI=1S/C7H6ClN3O/c1-3-4-5(8)9-2-10-6(4)11-7(3)12/h2-3H,1H3,(H,9,10,11,12)
InChIKey
FRTZJZDPQWFPAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.09
TPSA
54.88

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
0.9
Consensus LogP
1.04
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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