[email protected]
CAS 1023813-16-2 2-chloro-8-methyl-9H-purine molecular structure lightbox
CAS RN: 1023813-16-2

2-chloro-8-methyl-9H-purine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1023813-16-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1023813-16-2 / 2-chloro-8-methyl-7H-purine

2-CHLORO-8-METHYL-9H-PURINE | 2-chloro-8-methyl-7H-purine | MFCD09881207

Standard CAS: 1023813-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1023813-16-2
Multi CAS
No
Molecular Formula
C6H5ClN4
Molecular Weight
168.580000
Exact Mass
168.020274
SMILES
CC1=NC2=NC(=NC=C2N1)Cl
InChI
InChI=1S/C6H5ClN4/c1-3-9-4-2-8-6(7)11-5(4)10-3/h2H,1H3,(H,8,9,10,11)
InChIKey
QTDVTNJGWFCHND-UHFFFAOYSA-N
Synonyms
2-CHLORO-8-METHYL-9H-PURINE 2-chloro-8-methyl-7H-purine MFCD09881207 Methylchlorpurin SCHEMBL1551962

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.43
TPSA
54.46

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.5
Consensus LogP
1.32
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us