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CAS 96022-77-4 2-CHLORO-6-METHOXY-7-DEAZAPURINE molecular structure lightbox
CAS RN: 96022-77-4

2-CHLORO-6-METHOXY-7-DEAZAPURINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96022-77-4
  • Purity/Analytical Methods: >99.0%
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96022-77-4 / 2-chloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine

Standard CAS: 96022-77-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96022-77-4
Multi CAS
Yes
Molecular Formula
C7H6CLN3O
Molecular Weight
183.590000
Exact Mass
183.019940
InChI
InChI=1S/C7H6ClN3O/c1-12-6-4-2-3-9-5(4)10-7(8)11-6/h2-3H,1H3,(H,9,10,11)
InChIKey
GFXPNNYTVBWDSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.45
TPSA
50.8

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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