![CAS 1729-63-1 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1729-63-1.gif)
CAS RN: 1729-63-1
10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1729-63-1
- Purity/Analytical Methods: >99.0%
1729-63-1 / tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
Basic Information
CAS
1729-63-1
Multi CAS
No
Molecular Formula
C16H13N
Molecular Weight
219.280000
Exact Mass
219.104799
SMILES
C1CC2=CC=CC=C2C(C3=CC=CC=C31)C#N
InChI
InChI=1S/C16H13N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-10H2
InChIKey
FTGVWSKYBMZSOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.19
H-bond acceptors
1
Molar refractivity
67.75
TPSA
23.79
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3.6
Consensus LogP
3.36
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
