![CAS 1169708-27-3 2-(Phenylmethyl)-2-azabicyclo-[3.1.1]heptane-1-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1169708-27-3.gif)
CAS RN: 1169708-27-3
2-(Phenylmethyl)-2-azabicyclo-[3.1.1]heptane-1-carbonitrile
- Product code: SSC-016787
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1169708-27-3 / 2-benzyl-2-azabicyclo[3.1.1]heptane-1-carbonitrile
2-(Phenylmethyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile | 2-(Phenylmethyl)-2-azabicyclo-[3.1.1]heptane-1-carbonitrile | 2-BENZYL-2-AZABICYCLO[3.1.1]HEPTANE-1-CARBONITRILE
Basic Information
CAS
1169708-27-3
Multi CAS
No
Molecular Formula
C14H16N2
Molecular Weight
212.290000
Exact Mass
212.131349
SMILES
C1CN(C2(CC1C2)C#N)CC3=CC=CC=C3
InChI
InChI=1S/C14H16N2/c15-11-14-8-13(9-14)6-7-16(14)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKey
HDCHDGYPHYQWKZ-UHFFFAOYSA-N
Synonyms
2-(Phenylmethyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile
2-(Phenylmethyl)-2-azabicyclo-[3.1.1]heptane-1-carbonitrile
2-BENZYL-2-AZABICYCLO[3.1.1]HEPTANE-1-CARBONITRILE
SCHEMBL1904970
MFCD22741708
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.54
TPSA
27.03
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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