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CAS 150159-13-0 6,7-Dihydro-1-Methyl-Pyrrolo[2,3-C]Azepine-4,8(1H,5H)-Dione molecular structure lightbox
CAS RN: 150159-13-0

6,7-Dihydro-1-Methyl-Pyrrolo[2,3-C]Azepine-4,8(1H,5H)-Dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS150159-13-0
  • Purity/Analytical Methods: >99.0%
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150159-13-0 / 1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione

Standard CAS: 150159-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150159-13-0
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CN1C=CC2=C1C(=O)NCCC2=O
InChI
InChI=1S/C9H10N2O2/c1-11-5-3-6-7(12)2-4-10-9(13)8(6)11/h3,5H,2,4H2,1H3,(H,10,13)
InChIKey
QCNQUCLPAAQEIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.69
TPSA
51.1

LogP / Solubility

WLOGP
0.34
MLOGP
0.3
XLogP3
-0.2
Consensus LogP
0.15
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-3.56

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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