![CAS 134574-95-1 3-Azabicyclo[3.1.0]hexane-1-methanamine, 3-(phenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/134574-95-1.gif)
CAS RN: 134574-95-1
3-Azabicyclo[3.1.0]hexane-1-methanamine, 3-(phenylmethyl)-
- Product code: SSC-042416
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
134574-95-1 / (3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl)methanamine
Basic Information
CAS
134574-95-1
Multi CAS
No
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
SMILES
C1C2C1(CN(C2)CC3=CC=CC=C3)CN
InChI
InChI=1S/C13H18N2/c14-9-13-6-12(13)8-15(10-13)7-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
InChIKey
JUOOTPCVPUXCDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.31
TPSA
29.26
LogP / Solubility
WLOGP
1.47
MLOGP
1.29
XLogP3
1.1
Consensus LogP
1.29
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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