![CAS 115816-34-7 [1-(3-chlorophenyl)cyclobutyl]methanamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115816-34-7.gif)
CAS RN: 115816-34-7
[1-(3-chlorophenyl)cyclobutyl]methanamine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-015540
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 | Shanghai | Inquiry |
115816-34-7 / [1-(3-chlorophenyl)cyclobutyl]methanamine
(1-(3-chlorophenyl)cyclobutyl)methanamine | 1-(3-Chlorophenyl)-cyclobutanemethanamine | [1-(3-chlorophenyl)cyclobutyl]methanamine
Basic Information
CAS
115816-34-7
Multi CAS
No
Molecular Formula
C11H14ClN
Molecular Weight
195.690000
Exact Mass
195.081477
SMILES
C1CC(C1)(CN)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H14ClN/c12-10-4-1-3-9(7-10)11(8-13)5-2-6-11/h1,3-4,7H,2,5-6,8,13H2
InChIKey
BPNBKCHIRNFOFV-UHFFFAOYSA-N
Synonyms
(1-(3-chlorophenyl)cyclobutyl)methanamine
1-(3-Chlorophenyl)-cyclobutanemethanamine
[1-(3-chlorophenyl)cyclobutyl]methanamine
MFCD09904043
Cyclobutanemethanamine, 1-(3-chlorophenyl)-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.04
TPSA
26.02
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.98
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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