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CAS 950661-85-5 2,4-Dichloro-7-SEM-7H-pyrrolo-[2,3-d]pyrimidine-5-carboxylic acid molecular structure lightbox
CAS RN: 950661-85-5

2,4-Dichloro-7-SEM-7H-pyrrolo-[2,3-d]pyrimidine-5-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS950661-85-5
  • Purity/Analytical Methods: >99.0%
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950661-85-5 / 2,4-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Standard CAS: 950661-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950661-85-5
Multi CAS
No
Molecular Formula
C13H17CL2N3O3SI
Molecular Weight
362.280000
Exact Mass
361.041623
InChI
InChI=1S/C13H17Cl2N3O3Si/c1-22(2,3)5-4-21-7-18-6-8(12(19)20)9-10(14)16-13(15)17-11(9)18/h6H,4-5,7H2,1-3H3,(H,19,20)
InChIKey
DJHSACMZRPDUOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.61
TPSA
77.24

LogP / Solubility

WLOGP
3.75
MLOGP
3.32
XLogP3
3.75
Consensus LogP
3.61
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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