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CAS 1363382-96-0 Methyl 4-chloro-7-phenylsulfonyl-7H-pyrrolo[2,3-d]pyriMidine-6-carboxylate molecular structure lightbox
CAS RN: 1363382-96-0

Methyl 4-chloro-7-phenylsulfonyl-7H-pyrrolo[2,3-d]pyriMidine-6-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260210 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1363382-96-0
  • Purity/Analytical Methods: >99.0%
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1363382-96-0 / methyl 7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylate

Standard CAS: 1363382-96-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363382-96-0
Multi CAS
No
Molecular Formula
C14H10ClN3O4S
Molecular Weight
351.800000
Exact Mass
351.008055
SMILES
COC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)N=CN=C2Cl
InChI
InChI=1S/C14H10ClN3O4S/c1-22-14(19)11-7-10-12(15)16-8-17-13(10)18(11)23(20,21)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
LTIAEVRVNFJRQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
82.9
TPSA
91.15

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
3
Consensus LogP
2.33
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

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

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