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CAS 1245514-96-8 6-bromospiro[3H-indene-2,4′-cyclohexane]-1,1′-dione molecular structure lightbox
CAS RN: 1245514-96-8

6-bromospiro[3H-indene-2,4′-cyclohexane]-1,1′-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1245514-96-8
  • Purity/Analytical Methods: >99.0%
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1245514-96-8 / 6-bromospiro[3H-indene-2,4'-cyclohexane]-1,1'-dione

Standard CAS: 1245514-96-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245514-96-8
Multi CAS
No
Molecular Formula
C14H13BrO2
Molecular Weight
293.150000
Exact Mass
292.009890
SMILES
C1CC2(CCC1=O)CC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C14H13BrO2/c15-10-2-1-9-8-14(13(17)12(9)7-10)5-3-11(16)4-6-14/h1-2,7H,3-6,8H2
InChIKey
DPXQBNIZPADHOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
2
Molar refractivity
68.08
TPSA
34.14

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2.4
Consensus LogP
2.88
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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