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CAS 156136-55-9 2H-Indol-2-one, 6-chloro-1,3-dihydro-1-methyl- molecular structure lightbox
CAS RN: 156136-55-9

2H-Indol-2-one, 6-chloro-1,3-dihydro-1-methyl-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS156136-55-9
  • Purity/Analytical Methods: >99.0%
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156136-55-9 / 6-chloro-1-methyl-3H-indol-2-one

Standard CAS: 156136-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156136-55-9
Multi CAS
No
Molecular Formula
C9H8ClNO
Molecular Weight
181.620000
Exact Mass
181.029442
SMILES
CN1C(=O)CC2=C1C=C(C=C2)Cl
InChI
InChI=1S/C9H8ClNO/c1-11-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3
InChIKey
SIBHQHVZRLURMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
48.57
TPSA
20.31

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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