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CAS 213381-49-8 7-BroMo-2-isopropyl-2,3-dihydro-1H-inden-1-one molecular structure lightbox
CAS RN: 213381-49-8

7-BroMo-2-isopropyl-2,3-dihydro-1H-inden-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250705 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS213381-49-8
  • Purity/Analytical Methods: >99.0%
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213381-49-8 / 7-bromo-2-propan-2-yl-2,3-dihydroinden-1-one

Standard CAS: 213381-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213381-49-8
Multi CAS
No
Molecular Formula
C12H13BrO
Molecular Weight
253.130000
Exact Mass
252.014980
SMILES
CC(C)C1CC2=C(C1=O)C(=CC=C2)Br
InChI
InChI=1S/C12H13BrO/c1-7(2)9-6-8-4-3-5-10(13)11(8)12(9)14/h3-5,7,9H,6H2,1-2H3
InChIKey
IFVOQEPLOBCNDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
60.5
TPSA
17.07

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
3.7
Consensus LogP
3.4
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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