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CAS 197861-27-1 4-Chloro-5H-indeno[1,2-d]pyriMidine molecular structure lightbox
CAS RN: 197861-27-1

4-Chloro-5H-indeno[1,2-d]pyriMidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS197861-27-1
  • Purity/Analytical Methods: >99.0%
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197861-27-1 / 4-chloro-5H-indeno[1,2-d]pyrimidine

Standard CAS: 197861-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197861-27-1
Multi CAS
No
Molecular Formula
C11H7ClN2
Molecular Weight
202.640000
Exact Mass
202.029776
SMILES
C1C2=CC=CC=C2C3=C1C(=NC=N3)Cl
InChI
InChI=1S/C11H7ClN2/c12-11-9-5-7-3-1-2-4-8(7)10(9)13-6-14-11/h1-4,6H,5H2
InChIKey
ULKSKAHSOWPUCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.09
H-bond acceptors
2
Molar refractivity
55.28
TPSA
25.78

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

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