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CAS 123018-23-5 7-Methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine molecular structure lightbox
CAS RN: 123018-23-5

7-Methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS123018-23-5
  • Purity/Analytical Methods: >99.0%
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123018-23-5 / 7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

Standard CAS: 123018-23-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123018-23-5
Multi CAS
No
Molecular Formula
C11H15NO2S
Molecular Weight
225.310000
Exact Mass
225.082350
SMILES
CS(=O)(=O)C1=CC2=C(CCNCC2)C=C1
InChI
InChI=1S/C11H15NO2S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3
InChIKey
LSIWGVDWJZZPPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.83
TPSA
46.17

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
1
Consensus LogP
0.82
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.54

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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