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CAS 78756-80-6 4-chloro-2,7-diMethyl-7H-pyrrolo[2,3-d]pyriMidine molecular structure lightbox
CAS RN: 78756-80-6

4-chloro-2,7-diMethyl-7H-pyrrolo[2,3-d]pyriMidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS78756-80-6
  • Purity/Analytical Methods: >99.0%
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78756-80-6 / 4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine

Standard CAS: 78756-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78756-80-6
Multi CAS
No
Molecular Formula
C8H8CLN3
Molecular Weight
181.620000
Exact Mass
181.040675
InChI
InChI=1S/C8H8ClN3/c1-5-10-7(9)6-3-4-12(2)8(6)11-5/h3-4H,1-2H3
InChIKey
JDKLNCOOXYFOKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
48.26
TPSA
30.71

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2
Consensus LogP
1.88
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.46

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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