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CAS 86031-42-7 METHYL 2,3-DIHYDRO-1H-INDENE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 86031-42-7

METHYL 2,3-DIHYDRO-1H-INDENE-4-CARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS86031-42-7
  • Purity/Analytical Methods: >99.0%
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86031-42-7 / methyl 2,3-dihydro-1H-indene-4-carboxylate

Standard CAS: 86031-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86031-42-7
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-13-11(12)10-7-3-5-8-4-2-6-9(8)10/h3,5,7H,2,4,6H2,1H3
InChIKey
JLWYNZQYVAFNSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.81
TPSA
26.3

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
2.6
Consensus LogP
2.09
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.4

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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