CAS RN: 2055839-95-5
(2,2-difluorocyclobutyl)methanamine hydrochloride
- Product code: SSC-096777
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: 0.1g, 0.25g, 1g
- Available purity: >97%
- 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.
2055839-95-5 / (2,2-difluorocyclobutyl)methanamine;hydrochloride
Basic Information
CAS
2055839-95-5
Multi CAS
No
Molecular Formula
C5H10ClF2N
Molecular Weight
157.590000
Exact Mass
157.046983
SMILES
C1CC(C1CN)(F)F.Cl
InChI
InChI=1S/C5H9F2N.ClH/c6-5(7)2-1-4(5)3-8;/h4H,1-3,8H2;1H
InChIKey
YBIVAKBKIJCQGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.97
TPSA
26.02
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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